# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ccw_c3_sq
_database_code_depnum_ccdc_archive 'CCDC 2412858'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H61 Br6 Dy3 N12 O21, 2(C H4 O), 3(O), 0.5[], 1[], 0.5[]'
_chemical_formula_sum            'C58 H70 Br6 Dy3 N12 O26'
_chemical_formula_weight         2318.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.8007(12)
_cell_length_b                   16.9407(12)
_cell_length_c                   17.6129(11)
_cell_angle_alpha                67.114(2)
_cell_angle_beta                 69.537(2)
_cell_angle_gamma                77.110(2)
_cell_volume                     4304.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9202
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.435
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            155387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11530
_reflns_number_total             15170
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.570
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         15170
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+26.9629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O20-H20
 0.87 with sigma of 0.01
 O5-O23
 3 with sigma of 0.01
 O26_$1-O9
 3 with sigma of 0.01
 C56-H20
 1.895182 with sigma of 0.02
 Dy3-H20
 2.927863 with sigma of 0.02
 Dy3-H21A \\sim Dy3-H21B
 with sigma of 0.02
3.a Free rotating group:
 O21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8A), C10(H10A), C12(H12), C14(H14), C20(H20A), C22(H22),
 C25(H25), C27(H27), C29(H29), C31(H31), C37(H37), C39(H39), C42(H42), C44(H44),
  C46(H46), C48(H48)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C58(H58A,H58B,H58C), C57(H57A,H57B,H57C)
3.d Idealised tetrahedral OH refined as rotating group:
 O16(H16), O17(H17), O18(H18), O19(H19), O24(H24), O25(H25A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.52305(2) 0.18757(2) 0.59098(2) 0.01744(9) Uani 1 1 d . . . . .
Dy2 Dy 0.44902(2) 0.40632(2) 0.80348(2) 0.01691(9) Uani 1 1 d . . . . .
Dy3 Dy 0.21633(2) 0.42608(2) 0.62057(2) 0.01819(9) Uani 1 1 d D . . . .
Br1 Br 0.84022(7) 0.25209(6) 0.12106(6) 0.0614(3) Uani 1 1 d . . . . .
Br2 Br 0.11333(6) -0.05004(5) 0.90286(6) 0.0457(2) Uani 1 1 d . . . . .
Br3 Br 0.84273(6) 0.64436(8) 0.72260(8) 0.0619(3) Uani 1 1 d . . . . .
Br4 Br 0.24118(6) -0.04346(5) 1.05931(5) 0.0413(2) Uani 1 1 d . . . . .
Br5 Br 0.09611(7) 0.87112(6) 0.28199(7) 0.0533(3) Uani 1 1 d . . . . .
Br6 Br 0.06189(6) 0.13036(7) 1.10665(6) 0.0539(3) Uani 1 1 d . . . . .
O1 O 0.3483(3) 0.4293(3) 0.5174(3) 0.0195(10) Uani 1 1 d . . . . .
O2 O 0.6357(3) 0.1421(3) 0.4951(3) 0.0251(11) Uani 1 1 d . . . . .
O3 O 0.7635(4) 0.0340(3) 0.4413(3) 0.0334(13) Uani 1 1 d . . . . .
O4 O 0.1338(3) 0.3305(3) 0.7288(3) 0.0270(12) Uani 1 1 d . . . . .
O5 O -0.0154(3) 0.2741(3) 0.8298(3) 0.0366(14) Uani 1 1 d D . . . .
O6 O 0.5643(3) 0.3178(3) 0.5712(3) 0.0189(10) Uani 1 1 d . . . . .
O7 O 0.5086(3) 0.5039(3) 0.8189(3) 0.0250(11) Uani 1 1 d . . . . .
O8 O 0.5310(4) 0.5756(4) 0.9179(3) 0.0338(13) Uani 1 1 d . . . . .
O9 O 0.4841(3) 0.0718(3) 0.7038(3) 0.0238(11) Uani 1 1 d D . . . .
O10 O 0.4474(3) -0.0889(3) 0.7733(3) 0.0280(12) Uani 1 1 d . . . . .
O11 O 0.4190(3) 0.5064(3) 0.6795(3) 0.0205(10) Uani 1 1 d . . . . .
O12 O 0.1659(3) 0.5119(3) 0.5122(3) 0.0234(11) Uani 1 1 d . . . . .
O13 O 0.0805(3) 0.5352(3) 0.4082(3) 0.0305(12) Uani 1 1 d . . . . .
O14 O 0.3819(3) 0.3110(3) 0.9264(3) 0.0212(11) Uani 1 1 d . . . . .
O15 O 0.3482(3) 0.2198(3) 1.0926(3) 0.0301(12) Uani 1 1 d . . . . .
O16 O 0.6468(3) 0.1443(3) 0.6479(3) 0.0278(12) Uani 1 1 d . . . . .
H16 H 0.6888 0.1214 0.6179 0.042 Uiso 1 1 calc R U . . .
O17 O 0.4558(4) 0.1102(3) 0.5432(3) 0.0319(13) Uani 1 1 d . . . . .
H17 H 0.4592 0.1301 0.4906 0.048 Uiso 1 1 calc R U . . .
O18 O 0.3349(3) 0.5011(4) 0.8651(4) 0.0310(12) Uani 1 1 d . . . . .
H18 H 0.3553 0.5296 0.8824 0.047 Uiso 1 1 calc R U . . .
O19 O 0.5605(3) 0.3087(3) 0.8627(3) 0.0276(12) Uani 1 1 d . . . . .
H19 H 0.5401 0.2668 0.9058 0.041 Uiso 1 1 calc R U . . .
O20 O 0.1781(4) 0.3547(3) 0.5379(4) 0.0351(13) Uani 1 1 d D . . . .
H20 H 0.154(4) 0.3961(10) 0.502(3) 0.053 Uiso 1 1 d D U . . .
O21 O 0.1073(3) 0.5076(4) 0.7007(4) 0.0341(13) Uani 1 1 d G . . . .
H21A H 0.0725 0.4844 0.7513 0.051 Uiso 1 1 d DG U . . .
H21B H 0.1103 0.5589 0.6989 0.051 Uiso 1 1 d DG U . . .
N1 N 0.3067(3) 0.2854(4) 0.6396(3) 0.0179(12) Uani 1 1 d . . . . .
N2 N 0.3882(4) 0.2833(4) 0.5800(4) 0.0188(12) Uani 1 1 d . . . . .
N3 N 0.5245(4) 0.2921(4) 0.4447(4) 0.0194(13) Uani 1 1 d . . . . .
N4 N 0.4648(4) 0.3639(4) 0.4458(4) 0.0192(12) Uani 1 1 d . . . . .
H4 H 0.483(4) 0.416(5) 0.413(4) 0.016(18) Uiso 1 1 d . . . . .
N5 N 0.4731(4) 0.2302(4) 0.7232(4) 0.0184(12) Uani 1 1 d . . . . .
N6 N 0.4986(4) 0.3083(3) 0.7144(3) 0.0172(12) Uani 1 1 d . . . . .
N7 N 0.5845(4) 0.4379(3) 0.6853(3) 0.0176(12) Uani 1 1 d . . . . .
N8 N 0.5917(4) 0.4093(4) 0.6190(4) 0.0182(12) Uani 1 1 d . . . . .
H8 H 0.613(5) 0.439(5) 0.569(6) 0.03(2) Uiso 1 1 d . . . . .
N9 N 0.2651(4) 0.5732(4) 0.5664(4) 0.0195(12) Uani 1 1 d . . . . .
N10 N 0.3322(4) 0.5737(4) 0.5957(4) 0.0215(13) Uani 1 1 d . . . . .
H10 H 0.371(5) 0.602(5) 0.559(5) 0.02(2) Uiso 1 1 d . . . . .
N11 N 0.2978(4) 0.4443(4) 0.7034(3) 0.0187(12) Uani 1 1 d . . . . .
N12 N 0.3157(4) 0.3892(4) 0.7814(4) 0.0200(13) Uani 1 1 d . . . . .
C1 C 0.8290(6) -0.0273(6) 0.4124(6) 0.050(3) Uani 1 1 d . . . . .
H1A H 0.8173 -0.0378 0.3665 0.075 Uiso 1 1 calc R U . . .
H1B H 0.8298 -0.0815 0.4606 0.075 Uiso 1 1 calc R U . . .
H1C H 0.8845 -0.0046 0.3902 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7458(5) 0.1104(5) 0.3796(5) 0.0271(17) Uani 1 1 d . . . . .
C3 C 0.7947(5) 0.1331(5) 0.2942(5) 0.0305(18) Uani 1 1 d . . . . .
H3 H 0.8428 0.0964 0.2749 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7708(6) 0.2126(5) 0.2371(5) 0.037(2) Uani 1 1 d . . . . .
C5 C 0.6995(5) 0.2638(5) 0.2637(5) 0.0308(18) Uani 1 1 d . . . . .
H5 H 0.6832 0.3160 0.2234 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6508(5) 0.2395(4) 0.3501(4) 0.0207(15) Uani 1 1 d . . . . .
C7 C 0.6746(5) 0.1638(5) 0.4122(4) 0.0216(15) Uani 1 1 d . . . . .
C8 C 0.5768(5) 0.3002(4) 0.3694(4) 0.0191(15) Uani 1 1 d . . . . .
H8A H 0.5664 0.3494 0.3227 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3975(4) 0.3604(4) 0.5181(4) 0.0179(14) Uani 1 1 d . . . . .
C10 C 0.2865(5) 0.2091(5) 0.6920(4) 0.0213(15) Uani 1 1 d . . . . .
H10A H 0.3302 0.1628 0.6895 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2035(5) 0.1872(5) 0.7544(5) 0.0243(16) Uani 1 1 d . . . . .
C12 C 0.1968(5) 0.0988(5) 0.7970(5) 0.0266(17) Uani 1 1 d . . . . .
H12 H 0.2460 0.0591 0.7883 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1210(5) 0.0694(5) 0.8506(5) 0.0299(18) Uani 1 1 d . . . . .
C14 C 0.0475(5) 0.1262(5) 0.8639(5) 0.0287(18) Uani 1 1 d . . . . .
H14 H -0.0058 0.1055 0.9009 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0543(5) 0.2133(5) 0.8221(5) 0.0276(17) Uani 1 1 d . . . . .
C16 C 0.1321(5) 0.2469(4) 0.7653(4) 0.0215(15) Uani 1 1 d . . . . .
C17 C -0.0964(5) 0.2457(6) 0.8835(6) 0.049(3) Uani 1 1 d . . . . .
H17A H -0.1108 0.2053 0.8639 0.074 Uiso 1 1 calc R U . . .
H17B H -0.1398 0.2953 0.8805 0.074 Uiso 1 1 calc R U . . .
H17C H -0.0945 0.2168 0.9431 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5445(6) 0.6116(6) 0.9735(5) 0.040(2) Uani 1 1 d . . . . .
H18A H 0.5525 0.6728 0.9426 0.059 Uiso 1 1 calc R U . . .
H18B H 0.5954 0.5811 0.9912 0.059 Uiso 1 1 calc R U . . .
H18C H 0.4947 0.6055 1.0246 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5987(5) 0.5716(5) 0.8473(4) 0.0263(17) Uani 1 1 d . . . . .
C20 C 0.6745(5) 0.6040(5) 0.8262(5) 0.0316(18) Uani 1 1 d . . . . .
H20A H 0.6825 0.6320 0.8600 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7394(5) 0.5948(5) 0.7537(6) 0.0346(19) Uani 1 1 d . . . . .
C22 C 0.7303(5) 0.5546(5) 0.7036(5) 0.0267(17) Uani 1 1 d . . . . .
H22 H 0.7756 0.5491 0.6547 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6519(5) 0.5216(4) 0.7265(4) 0.0212(15) Uani 1 1 d . . . . .
C24 C 0.5830(5) 0.5303(4) 0.7978(4) 0.0210(15) Uani 1 1 d . . . . .
C25 C 0.6462(4) 0.4807(4) 0.6705(4) 0.0201(15) Uani 1 1 d . . . . .
H25 H 0.6915 0.4857 0.6186 0.024 Uiso 1 1 calc R U . . .
C26 C 0.5493(4) 0.3426(4) 0.6347(4) 0.0181(14) Uani 1 1 d . . . . .
C27 C 0.4280(5) 0.1893(5) 0.7994(4) 0.0214(15) Uani 1 1 d . . . . .
H27 H 0.4118 0.2176 0.8405 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3990(4) 0.1048(4) 0.8295(4) 0.0179(14) Uani 1 1 d . . . . .
C29 C 0.3415(5) 0.0775(5) 0.9121(5) 0.0248(16) Uani 1 1 d . . . . .
H29 H 0.3192 0.1154 0.9442 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3174(5) -0.0054(5) 0.9466(5) 0.0269(17) Uani 1 1 d . . . . .
C31 C 0.3498(5) -0.0629(5) 0.9022(5) 0.0255(16) Uani 1 1 d . . . . .
H31 H 0.3319 -0.1192 0.9270 0.031 Uiso 1 1 calc R U . . .
C32 C 0.4085(5) -0.0376(4) 0.8213(5) 0.0209(15) Uani 1 1 d . . . . .
C33 C 0.4332(5) 0.0476(4) 0.7821(4) 0.0211(15) Uani 1 1 d . . . . .
C34 C 0.4222(6) -0.1745(5) 0.8073(6) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.4545 -0.2051 0.7669 0.063 Uiso 1 1 calc R U . . .
H34B H 0.3610 -0.1715 0.8154 0.063 Uiso 1 1 calc R U . . .
H34C H 0.4340 -0.2054 0.8628 0.063 Uiso 1 1 calc R U . . .
C35 C 0.0348(6) 0.5449(6) 0.3501(6) 0.039(2) Uani 1 1 d . . . . .
H35A H 0.0715 0.5665 0.2907 0.059 Uiso 1 1 calc R U . . .
H35B H -0.0161 0.5858 0.3586 0.059 Uiso 1 1 calc R U . . .
H35C H 0.0175 0.4890 0.3609 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1054(5) 0.6072(5) 0.4052(5) 0.0244(16) Uani 1 1 d . . . . .
C37 C 0.0895(5) 0.6903(5) 0.3514(5) 0.0323(19) Uani 1 1 d . . . . .
H37 H 0.0574 0.7013 0.3127 0.039 Uiso 1 1 calc R U . . .
C38 C 0.1216(6) 0.7573(5) 0.3552(5) 0.036(2) Uani 1 1 d . . . . .
C39 C 0.1688(5) 0.7436(5) 0.4085(5) 0.0290(18) Uani 1 1 d . . . . .
H39 H 0.1902 0.7909 0.4087 0.035 Uiso 1 1 calc R U . . .
C40 C 0.1862(4) 0.6602(5) 0.4635(4) 0.0217(15) Uani 1 1 d . . . . .
C41 C 0.1531(4) 0.5908(4) 0.4643(4) 0.0202(15) Uani 1 1 d . . . . .
C42 C 0.2443(4) 0.6463(4) 0.5131(4) 0.0209(15) Uani 1 1 d . . . . .
H42 H 0.2690 0.6950 0.5058 0.025 Uiso 1 1 calc R U . . .
C43 C 0.3520(4) 0.5047(4) 0.6616(4) 0.0182(14) Uani 1 1 d . . . . .
C44 C 0.2566(5) 0.3399(5) 0.8322(4) 0.0220(15) Uani 1 1 d . . . . .
H44 H 0.2128 0.3399 0.8097 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2499(5) 0.2838(5) 0.9213(5) 0.0256(16) Uani 1 1 d . . . . .
C46 C 0.1763(5) 0.2404(5) 0.9648(5) 0.0313(18) Uani 1 1 d . . . . .
H46 H 0.1365 0.2463 0.9353 0.038 Uiso 1 1 calc R U . . .
C47 C 0.1615(5) 0.1898(5) 1.0494(5) 0.0341(19) Uani 1 1 d . . . . .
C48 C 0.2171(5) 0.1821(5) 1.0949(5) 0.0316(18) Uani 1 1 d . . . . .
H48 H 0.2051 0.1484 1.1543 0.038 Uiso 1 1 calc R U . . .
C49 C 0.2898(5) 0.2241(5) 1.0528(4) 0.0242(16) Uani 1 1 d . . . . .
C50 C 0.3094(5) 0.2755(4) 0.9647(4) 0.0210(15) Uani 1 1 d . . . . .
C51 C 0.3348(6) 0.1660(6) 1.1819(5) 0.044(2) Uani 1 1 d . . . . .
H51A H 0.3308 0.1068 1.1883 0.067 Uiso 1 1 calc R U . . .
H51B H 0.2817 0.1877 1.2172 0.067 Uiso 1 1 calc R U . . .
H51C H 0.3828 0.1671 1.2009 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6488(6) 0.1100(6) 0.7354(5) 0.040(2) Uani 1 1 d . . . . .
H52A H 0.7082 0.0948 0.7367 0.059 Uiso 1 1 calc R U . . .
H52B H 0.6180 0.0585 0.7661 0.059 Uiso 1 1 calc R U . . .
H52C H 0.6215 0.1532 0.7632 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4053(6) 0.0405(6) 0.5850(6) 0.045(2) Uani 1 1 d . . . . .
H53A H 0.4214 0.0035 0.5497 0.067 Uiso 1 1 calc R U . . .
H53B H 0.3449 0.0624 0.5929 0.067 Uiso 1 1 calc R U . . .
H53C H 0.4146 0.0070 0.6413 0.067 Uiso 1 1 calc R U . . .
C54 C 0.2468(7) 0.4994(8) 0.9069(9) 0.079(4) Uani 1 1 d . . . . .
H54A H 0.2169 0.5067 0.8654 0.118 Uiso 1 1 calc R U . . .
H54B H 0.2260 0.5462 0.9307 0.118 Uiso 1 1 calc R U . . .
H54C H 0.2362 0.4441 0.9536 0.118 Uiso 1 1 calc R U . . .
C55 C 0.6505(5) 0.2899(6) 0.8316(6) 0.042(2) Uani 1 1 d . . . . .
H55A H 0.6652 0.2862 0.7740 0.063 Uiso 1 1 calc R U . . .
H55B H 0.6687 0.2348 0.8708 0.063 Uiso 1 1 calc R U . . .
H55C H 0.6795 0.3357 0.8285 0.063 Uiso 1 1 calc R U . . .
C56 C 0.1518(7) 0.2765(6) 0.5477(6) 0.044(2) Uani 1 1 d D . . . .
H56A H 0.1473 0.2796 0.4926 0.066 Uiso 1 1 calc R U . . .
H56B H 0.0960 0.2674 0.5913 0.066 Uiso 1 1 calc R U . . .
H56C H 0.1937 0.2286 0.5660 0.066 Uiso 1 1 calc R U . . .
O22 O 0.0855(17) 0.6748(13) 0.6991(13) 0.289(13) Uani 1 1 d . . . . .
O23 O 0.0181(7) 0.4182(5) 0.8604(5) 0.095(3) Uani 1 1 d D . . . .
O24 O 0.7991(4) 0.0709(4) 0.5673(5) 0.0511(17) Uani 1 1 d . . . . .
H24 H 0.7865 0.0651 0.5278 0.077 Uiso 1 1 calc R U . . .
C58 C 0.8311(10) -0.0143(9) 0.6206(9) 0.091(5) Uani 1 1 d . . . . .
H58A H 0.8878 -0.0325 0.5877 0.136 Uiso 1 1 calc R U . . .
H58B H 0.7918 -0.0568 0.6362 0.136 Uiso 1 1 calc R U . . .
H58C H 0.8348 -0.0100 0.6731 0.136 Uiso 1 1 calc R U . . .
O25 O 0.4332(4) 0.1685(4) 0.3893(4) 0.0447(16) Uani 1 1 d . . . . .
H25A H 0.4241 0.1296 0.3758 0.067 Uiso 1 1 calc R U . . .
C57 C 0.3694(7) 0.2382(6) 0.3765(7) 0.056(3) Uani 1 1 d . . . . .
H57A H 0.3815 0.2720 0.3149 0.084 Uiso 1 1 calc R U . . .
H57B H 0.3688 0.2749 0.4083 0.084 Uiso 1 1 calc R U . . .
H57C H 0.3136 0.2163 0.3975 0.084 Uiso 1 1 calc R U . . .
O26 O 0.3809(3) 0.0376(3) 0.3739(3) 0.0334(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.271(5) . ?
Dy1 O6 2.320(4) . ?
Dy1 O9 2.204(5) . ?
Dy1 O16 2.464(5) . ?
Dy1 O17 2.425(5) . ?
Dy1 N2 2.494(6) . ?
Dy1 N3 2.491(5) . ?
Dy1 N5 2.514(6) . ?
Dy2 O7 2.255(5) . ?
Dy2 O11 2.325(4) . ?
Dy2 O14 2.226(4) . ?
Dy2 O18 2.441(5) . ?
Dy2 O19 2.444(5) . ?
Dy2 N6 2.532(5) . ?
Dy2 N7 2.482(6) . ?
Dy2 N12 2.498(6) . ?
Dy3 O1 2.320(5) . ?
Dy3 O4 2.221(5) . ?
Dy3 O12 2.213(4) . ?
Dy3 O20 2.522(5) . ?
Dy3 O21 2.416(5) . ?
Dy3 N1 2.494(6) . ?
Dy3 N9 2.512(6) . ?
Dy3 N11 2.456(5) . ?
Br1 C4 1.898(8) . ?
Br2 C13 1.882(8) . ?
Br3 C21 1.909(8) . ?
Br4 C30 1.895(7) . ?
Br5 C38 1.910(8) . ?
Br6 C47 1.901(8) . ?
O1 C9 1.270(8) . ?
O2 C7 1.309(8) . ?
O3 C1 1.435(10) . ?
O3 C2 1.380(9) . ?
O4 C16 1.311(8) . ?
O5 C15 1.382(9) . ?
O5 C17 1.420(9) . ?
O6 C26 1.271(8) . ?
O7 C24 1.302(8) . ?
O8 C18 1.435(9) . ?
O8 C19 1.375(9) . ?
O9 C33 1.301(8) . ?
O10 C32 1.352(9) . ?
O10 C34 1.436(9) . ?
O11 C43 1.280(8) . ?
O12 C41 1.291(8) . ?
O13 C35 1.422(9) . ?
O13 C36 1.352(9) . ?
O14 C50 1.318(8) . ?
O15 C49 1.368(9) . ?
O15 C51 1.443(9) . ?
O16 H16 0.8400 . ?
O16 C52 1.429(9) . ?
O17 H17 0.8400 . ?
O17 C53 1.411(9) . ?
O18 H18 0.8400 . ?
O18 C54 1.404(12) . ?
O19 H19 0.8400 . ?
O19 C55 1.425(10) . ?
O20 H20 0.879(10) . ?
O20 C56 1.418(10) . ?
O21 H21A 0.8701 . ?
O21 H21B 0.8698 . ?
N1 N2 1.408(8) . ?
N1 C10 1.298(9) . ?
N2 C9 1.335(9) . ?
N3 N4 1.395(8) . ?
N3 C8 1.283(9) . ?
N4 H4 0.90(7) . ?
N4 C9 1.366(9) . ?
N5 N6 1.415(7) . ?
N5 C27 1.286(9) . ?
N6 C26 1.335(9) . ?
N7 N8 1.387(8) . ?
N7 C25 1.293(9) . ?
N8 H8 0.82(9) . ?
N8 C26 1.356(9) . ?
N9 N10 1.397(8) . ?
N9 C42 1.292(9) . ?
N10 H10 0.82(8) . ?
N10 C43 1.366(9) . ?
N11 N12 1.420(8) . ?
N11 C43 1.334(9) . ?
N12 C44 1.285(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(11) . ?
C2 C7 1.422(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(11) . ?
C4 C5 1.367(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(10) . ?
C6 C7 1.409(10) . ?
C6 C8 1.457(10) . ?
C8 H8A 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.460(10) . ?
C11 C12 1.400(10) . ?
C11 C16 1.395(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(10) . ?
C13 C14 1.397(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(10) . ?
C15 C16 1.417(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.373(11) . ?
C19 C24 1.427(10) . ?
C20 H20A 0.9500 . ?
C20 C21 1.396(12) . ?
C21 C22 1.369(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.412(10) . ?
C23 C24 1.410(10) . ?
C23 C25 1.445(10) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.452(9) . ?
C28 C29 1.399(10) . ?
C28 C33 1.418(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(10) . ?
C30 C31 1.384(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(10) . ?
C32 C33 1.423(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(11) . ?
C36 C41 1.435(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(11) . ?
C38 C39 1.354(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.403(10) . ?
C40 C41 1.402(10) . ?
C40 C42 1.452(10) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.464(10) . ?
C45 C46 1.400(10) . ?
C45 C50 1.411(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.364(11) . ?
C47 C48 1.384(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(10) . ?
C49 C50 1.412(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O24 H24 0.8400 . ?
O24 C58 1.485(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O25 H25A 0.8400 . ?
O25 C57 1.411(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O6 100.62(17) . . ?
O2 Dy1 O16 71.71(17) . . ?
O2 Dy1 O17 77.88(19) . . ?
O2 Dy1 N2 133.99(17) . . ?
O2 Dy1 N3 72.86(18) . . ?
O2 Dy1 N5 146.57(18) . . ?
O6 Dy1 O16 76.53(17) . . ?
O6 Dy1 O17 147.54(17) . . ?
O6 Dy1 N2 79.48(17) . . ?
O6 Dy1 N3 69.42(17) . . ?
O6 Dy1 N5 65.02(17) . . ?
O9 Dy1 O2 106.32(17) . . ?
O9 Dy1 O6 134.23(16) . . ?
O9 Dy1 O16 77.75(18) . . ?
O9 Dy1 O17 75.28(17) . . ?
O9 Dy1 N2 105.39(18) . . ?
O9 Dy1 N3 154.16(18) . . ?
O9 Dy1 N5 72.24(17) . . ?
O16 Dy1 N2 148.07(18) . . ?
O16 Dy1 N3 124.25(18) . . ?
O16 Dy1 N5 75.49(18) . . ?
O17 Dy1 O16 131.16(18) . . ?
O17 Dy1 N2 78.95(19) . . ?
O17 Dy1 N3 79.41(17) . . ?
O17 Dy1 N5 130.87(19) . . ?
N2 Dy1 N5 75.42(18) . . ?
N3 Dy1 N2 64.13(18) . . ?
N3 Dy1 N5 123.06(18) . . ?
O7 Dy2 O11 91.52(17) . . ?
O7 Dy2 O18 71.50(18) . . ?
O7 Dy2 O19 81.80(18) . . ?
O7 Dy2 N6 135.27(18) . . ?
O7 Dy2 N7 71.68(18) . . ?
O7 Dy2 N12 140.52(19) . . ?
O11 Dy2 O18 79.47(18) . . ?
O11 Dy2 O19 144.95(17) . . ?
O11 Dy2 N6 83.10(17) . . ?
O11 Dy2 N7 70.69(17) . . ?
O11 Dy2 N12 65.16(17) . . ?
O14 Dy2 O7 114.93(17) . . ?
O14 Dy2 O11 138.30(17) . . ?
O14 Dy2 O18 79.42(18) . . ?
O14 Dy2 O19 73.83(17) . . ?
O14 Dy2 N6 97.12(17) . . ?
O14 Dy2 N7 146.19(18) . . ?
O14 Dy2 N12 74.43(17) . . ?
O18 Dy2 O19 129.20(18) . . ?
O18 Dy2 N6 148.53(18) . . ?
O18 Dy2 N7 131.23(18) . . ?
O18 Dy2 N12 73.10(18) . . ?
O19 Dy2 N6 78.06(18) . . ?
O19 Dy2 N7 74.57(17) . . ?
O19 Dy2 N12 135.52(18) . . ?
N7 Dy2 N6 64.62(17) . . ?
N7 Dy2 N12 123.05(18) . . ?
N12 Dy2 N6 75.84(18) . . ?
O1 Dy3 O20 83.60(18) . . ?
O1 Dy3 O21 144.78(17) . . ?
O1 Dy3 N1 64.92(17) . . ?
O1 Dy3 N9 71.06(17) . . ?
O1 Dy3 N11 83.50(18) . . ?
O4 Dy3 O1 139.27(17) . . ?
O4 Dy3 O20 79.98(19) . . ?
O4 Dy3 O21 74.20(19) . . ?
O4 Dy3 N1 74.79(18) . . ?
O4 Dy3 N9 145.56(19) . . ?
O4 Dy3 N11 97.27(18) . . ?
O12 Dy3 O1 85.89(17) . . ?
O12 Dy3 O4 118.17(18) . . ?
O12 Dy3 O20 63.17(17) . . ?
O12 Dy3 O21 83.67(19) . . ?
O12 Dy3 N1 130.74(18) . . ?
O12 Dy3 N9 70.13(18) . . ?
O12 Dy3 N11 135.25(18) . . ?
O21 Dy3 O20 120.4(2) . . ?
O21 Dy3 N1 142.09(19) . . ?
O21 Dy3 N9 73.74(18) . . ?
O21 Dy3 N11 80.6(2) . . ?
N1 Dy3 O20 74.34(18) . . ?
N1 Dy3 N9 127.46(18) . . ?
N9 Dy3 O20 127.92(18) . . ?
N11 Dy3 O20 156.34(19) . . ?
N11 Dy3 N1 82.23(18) . . ?
N11 Dy3 N9 65.29(18) . . ?
C9 O1 Dy3 120.3(4) . . ?
C7 O2 Dy1 140.8(5) . . ?
C2 O3 C1 117.4(6) . . ?
C16 O4 Dy3 139.7(5) . . ?
C15 O5 C17 118.7(6) . . ?
C26 O6 Dy1 120.7(4) . . ?
C24 O7 Dy2 139.9(5) . . ?
C19 O8 C18 116.6(6) . . ?
C33 O9 Dy1 142.0(4) . . ?
C32 O10 C34 117.1(6) . . ?
C43 O11 Dy2 120.6(4) . . ?
C41 O12 Dy3 144.9(5) . . ?
C36 O13 C35 117.4(6) . . ?
C50 O14 Dy2 141.0(4) . . ?
C49 O15 C51 118.5(6) . . ?
Dy1 O16 H16 112.3 . . ?
C52 O16 Dy1 129.3(5) . . ?
C52 O16 H16 109.5 . . ?
Dy1 O17 H17 115.7 . . ?
C53 O17 Dy1 134.6(5) . . ?
C53 O17 H17 109.5 . . ?
Dy2 O18 H18 109.6 . . ?
C54 O18 Dy2 135.9(6) . . ?
C54 O18 H18 109.5 . . ?
Dy2 O19 H19 111.4 . . ?
C55 O19 Dy2 136.2(5) . . ?
C55 O19 H19 109.5 . . ?
Dy3 O20 H20 105.9(15) . . ?
C56 O20 Dy3 141.5(5) . . ?
C56 O20 H20 106.6(17) . . ?
Dy3 O21 H21A 123.8 . . ?
Dy3 O21 H21B 125.8 . . ?
H21A O21 H21B 104.5 . . ?
N2 N1 Dy3 117.9(4) . . ?
C10 N1 Dy3 129.2(5) . . ?
C10 N1 N2 112.5(6) . . ?
N1 N2 Dy1 132.3(4) . . ?
C9 N2 Dy1 115.6(4) . . ?
C9 N2 N1 109.0(5) . . ?
N4 N3 Dy1 113.5(4) . . ?
C8 N3 Dy1 132.9(5) . . ?
C8 N3 N4 112.6(6) . . ?
N3 N4 H4 118(5) . . ?
C9 N4 N3 119.6(6) . . ?
C9 N4 H4 116(4) . . ?
N6 N5 Dy1 116.8(4) . . ?
C27 N5 Dy1 128.4(5) . . ?
C27 N5 N6 114.8(6) . . ?
N5 N6 Dy2 134.2(4) . . ?
C26 N6 Dy2 114.7(4) . . ?
C26 N6 N5 110.0(5) . . ?
N8 N7 Dy2 113.1(4) . . ?
C25 N7 Dy2 132.8(5) . . ?
C25 N7 N8 113.9(6) . . ?
N7 N8 H8 120(6) . . ?
C26 N8 N7 120.2(6) . . ?
C26 N8 H8 118(6) . . ?
N10 N9 Dy3 112.6(4) . . ?
C42 N9 Dy3 132.8(5) . . ?
C42 N9 N10 114.4(6) . . ?
N9 N10 H10 115(5) . . ?
C43 N10 N9 120.1(6) . . ?
C43 N10 H10 118(5) . . ?
N12 N11 Dy3 131.5(4) . . ?
C43 N11 Dy3 116.7(4) . . ?
C43 N11 N12 109.7(5) . . ?
N11 N12 Dy2 117.2(4) . . ?
C44 N12 Dy2 129.9(5) . . ?
C44 N12 N11 112.8(6) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 122.5(7) . . ?
O3 C2 C7 114.0(6) . . ?
C3 C2 C7 123.5(7) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(7) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 Br1 119.8(6) . . ?
C5 C4 Br1 118.8(6) . . ?
C5 C4 C3 121.4(7) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.5(7) . . ?
C5 C6 C8 114.2(6) . . ?
C7 C6 C8 124.3(6) . . ?
O2 C7 C2 120.4(6) . . ?
O2 C7 C6 124.0(6) . . ?
C6 C7 C2 115.6(6) . . ?
N3 C8 C6 124.9(6) . . ?
N3 C8 H8A 117.6 . . ?
C6 C8 H8A 117.6 . . ?
O1 C9 N2 127.1(6) . . ?
O1 C9 N4 116.8(6) . . ?
N2 C9 N4 116.0(6) . . ?
N1 C10 H10A 116.7 . . ?
N1 C10 C11 126.6(7) . . ?
C11 C10 H10A 116.7 . . ?
C12 C11 C10 114.7(7) . . ?
C16 C11 C10 124.1(6) . . ?
C16 C11 C12 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(7) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 Br2 119.6(6) . . ?
C12 C13 C14 121.0(7) . . ?
C14 C13 Br2 119.4(6) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(7) . . ?
C15 C14 H14 120.9 . . ?
O5 C15 C16 115.0(6) . . ?
C14 C15 O5 122.2(7) . . ?
C14 C15 C16 122.7(7) . . ?
O4 C16 C11 124.2(6) . . ?
O4 C16 C15 119.1(7) . . ?
C11 C16 C15 116.6(6) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 C24 113.7(6) . . ?
C20 C19 O8 123.2(6) . . ?
C20 C19 C24 123.0(7) . . ?
C19 C20 H20A 120.9 . . ?
C19 C20 C21 118.2(7) . . ?
C21 C20 H20A 120.9 . . ?
C20 C21 Br3 117.7(6) . . ?
C22 C21 Br3 119.7(6) . . ?
C22 C21 C20 122.6(7) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.3(7) . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C25 115.4(7) . . ?
C24 C23 C22 122.1(7) . . ?
C24 C23 C25 122.4(6) . . ?
O7 C24 C19 120.3(7) . . ?
O7 C24 C23 124.0(6) . . ?
C23 C24 C19 115.7(6) . . ?
N7 C25 C23 125.2(7) . . ?
N7 C25 H25 117.4 . . ?
C23 C25 H25 117.4 . . ?
O6 C26 N6 126.6(6) . . ?
O6 C26 N8 115.4(6) . . ?
N6 C26 N8 118.0(6) . . ?
N5 C27 H27 116.4 . . ?
N5 C27 C28 127.2(7) . . ?
C28 C27 H27 116.4 . . ?
C29 C28 C27 117.3(6) . . ?
C29 C28 C33 120.1(6) . . ?
C33 C28 C27 122.3(6) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(7) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 Br4 119.7(6) . . ?
C31 C30 Br4 118.4(6) . . ?
C31 C30 C29 121.8(7) . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(7) . . ?
C32 C31 H31 120.3 . . ?
O10 C32 C31 124.9(6) . . ?
O10 C32 C33 114.2(6) . . ?
C31 C32 C33 120.8(7) . . ?
O9 C33 C28 121.8(6) . . ?
O9 C33 C32 119.9(6) . . ?
C28 C33 C32 118.3(6) . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
O13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C36 C37 126.0(7) . . ?
O13 C36 C41 113.4(6) . . ?
C37 C36 C41 120.6(7) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(7) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 Br5 117.4(6) . . ?
C39 C38 Br5 120.5(6) . . ?
C39 C38 C37 122.2(7) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C42 119.2(7) . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 C42 121.0(6) . . ?
O12 C41 C36 117.4(6) . . ?
O12 C41 C40 124.2(6) . . ?
C40 C41 C36 118.4(6) . . ?
N9 C42 C40 125.4(7) . . ?
N9 C42 H42 117.3 . . ?
C40 C42 H42 117.3 . . ?
O11 C43 N10 116.4(6) . . ?
O11 C43 N11 126.5(6) . . ?
N11 C43 N10 117.0(6) . . ?
N12 C44 H44 116.7 . . ?
N12 C44 C45 126.6(7) . . ?
C45 C44 H44 116.7 . . ?
C46 C45 C44 115.4(7) . . ?
C46 C45 C50 120.2(7) . . ?
C50 C45 C44 124.3(6) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.3(7) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 Br6 119.5(6) . . ?
C46 C47 C48 121.1(8) . . ?
C48 C47 Br6 119.3(6) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.1(7) . . ?
C49 C48 H48 120.4 . . ?
O15 C49 C48 123.0(7) . . ?
O15 C49 C50 114.9(6) . . ?
C48 C49 C50 122.1(7) . . ?
O14 C50 C45 123.1(6) . . ?
O14 C50 C49 119.8(6) . . ?
C45 C50 C49 117.1(7) . . ?
O15 C51 H51A 109.5 . . ?
O15 C51 H51B 109.5 . . ?
O15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O16 C52 H52A 109.5 . . ?
O16 C52 H52B 109.5 . . ?
O16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O17 C53 H53A 109.5 . . ?
O17 C53 H53B 109.5 . . ?
O17 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O18 C54 H54A 109.5 . . ?
O18 C54 H54B 109.5 . . ?
O18 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O19 C55 H55A 109.5 . . ?
O19 C55 H55B 109.5 . . ?
O19 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 H56A 109.5 . . ?
O20 C56 H56B 109.5 . . ?
O20 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 O24 H24 109.5 . . ?
O24 C58 H58A 109.5 . . ?
O24 C58 H58B 109.5 . . ?
O24 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 O25 H25A 109.5 . . ?
O25 C57 H57A 109.5 . . ?
O25 C57 H57B 109.5 . . ?
O25 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C7 C2 -177.8(5) . . . . ?
Dy1 O2 C7 C6 2.7(12) . . . . ?
Dy1 O6 C26 N6 -11.7(9) . . . . ?
Dy1 O6 C26 N8 166.4(4) . . . . ?
Dy1 O9 C33 C28 -20.5(11) . . . . ?
Dy1 O9 C33 C32 157.6(5) . . . . ?
Dy1 N2 C9 O1 -152.6(6) . . . . ?
Dy1 N2 C9 N4 31.2(7) . . . . ?
Dy1 N3 N4 C9 -19.0(7) . . . . ?
Dy1 N3 C8 C6 5.9(10) . . . . ?
Dy1 N5 N6 Dy2 163.8(3) . . . . ?
Dy1 N5 N6 C26 -2.8(7) . . . . ?
Dy1 N5 C27 C28 4.4(11) . . . . ?
Dy2 O7 C24 C19 -155.9(5) . . . . ?
Dy2 O7 C24 C23 24.6(11) . . . . ?
Dy2 O11 C43 N10 169.7(4) . . . . ?
Dy2 O11 C43 N11 -6.9(9) . . . . ?
Dy2 O14 C50 C45 11.6(12) . . . . ?
Dy2 O14 C50 C49 -170.5(5) . . . . ?
Dy2 N6 C26 O6 -160.1(6) . . . . ?
Dy2 N6 C26 N8 21.8(8) . . . . ?
Dy2 N7 N8 C26 -25.7(7) . . . . ?
Dy2 N7 C25 C23 2.2(10) . . . . ?
Dy2 N12 C44 C45 4.7(11) . . . . ?
Dy3 O1 C9 N2 -10.1(9) . . . . ?
Dy3 O1 C9 N4 166.1(4) . . . . ?
Dy3 O4 C16 C11 18.0(12) . . . . ?
Dy3 O4 C16 C15 -164.4(5) . . . . ?
Dy3 O12 C41 C36 -173.1(5) . . . . ?
Dy3 O12 C41 C40 10.0(13) . . . . ?
Dy3 N1 N2 Dy1 153.4(3) . . . . ?
Dy3 N1 N2 C9 -5.5(6) . . . . ?
Dy3 N1 C10 C11 -0.2(10) . . . . ?
Dy3 N9 N10 C43 -13.8(8) . . . . ?
Dy3 N9 C42 C40 -4.6(11) . . . . ?
Dy3 N11 N12 Dy2 153.2(3) . . . . ?
Dy3 N11 N12 C44 -29.9(8) . . . . ?
Dy3 N11 C43 O11 -154.5(6) . . . . ?
Dy3 N11 C43 N10 29.0(8) . . . . ?
Br1 C4 C5 C6 -175.2(6) . . . . ?
Br2 C13 C14 C15 -177.4(6) . . . . ?
Br3 C21 C22 C23 -177.6(5) . . . . ?
Br4 C30 C31 C32 -177.2(5) . . . . ?
Br5 C38 C39 C40 178.8(6) . . . . ?
Br6 C47 C48 C49 178.9(6) . . . . ?
O3 C2 C3 C4 -179.8(8) . . . . ?
O3 C2 C7 O2 4.8(10) . . . . ?
O3 C2 C7 C6 -175.7(6) . . . . ?
O5 C15 C16 O4 3.6(10) . . . . ?
O5 C15 C16 C11 -178.7(6) . . . . ?
O8 C19 C20 C21 178.8(7) . . . . ?
O8 C19 C24 O7 2.9(10) . . . . ?
O8 C19 C24 C23 -177.6(6) . . . . ?
O10 C32 C33 O9 5.0(9) . . . . ?
O10 C32 C33 C28 -176.8(6) . . . . ?
O13 C36 C37 C38 -178.6(8) . . . . ?
O13 C36 C41 O12 -0.4(9) . . . . ?
O13 C36 C41 C40 176.7(6) . . . . ?
O15 C49 C50 O14 3.5(10) . . . . ?
O15 C49 C50 C45 -178.4(6) . . . . ?
N1 N2 C9 O1 10.2(9) . . . . ?
N1 N2 C9 N4 -166.0(5) . . . . ?
N1 C10 C11 C12 174.0(7) . . . . ?
N1 C10 C11 C16 1.3(12) . . . . ?
N2 N1 C10 C11 -172.2(6) . . . . ?
N3 N4 C9 O1 175.6(6) . . . . ?
N3 N4 C9 N2 -7.8(9) . . . . ?
N4 N3 C8 C6 173.7(6) . . . . ?
N5 N6 C26 O6 9.4(10) . . . . ?
N5 N6 C26 N8 -168.7(6) . . . . ?
N5 C27 C28 C29 -172.1(7) . . . . ?
N5 C27 C28 C33 14.2(11) . . . . ?
N6 N5 C27 C28 -174.4(6) . . . . ?
N7 N8 C26 O6 -175.8(6) . . . . ?
N7 N8 C26 N6 2.5(10) . . . . ?
N8 N7 C25 C23 176.4(6) . . . . ?
N9 N10 C43 O11 173.7(6) . . . . ?
N9 N10 C43 N11 -9.3(10) . . . . ?
N10 N9 C42 C40 170.3(6) . . . . ?
N11 N12 C44 C45 -171.7(7) . . . . ?
N12 N11 C43 O11 10.7(10) . . . . ?
N12 N11 C43 N10 -165.9(6) . . . . ?
N12 C44 C45 C46 176.2(7) . . . . ?
N12 C44 C45 C50 -0.4(13) . . . . ?
C1 O3 C2 C3 -7.7(11) . . . . ?
C1 O3 C2 C7 173.9(7) . . . . ?
C2 C3 C4 Br1 175.0(6) . . . . ?
C2 C3 C4 C5 -3.0(13) . . . . ?
C3 C2 C7 O2 -173.6(7) . . . . ?
C3 C2 C7 C6 5.9(11) . . . . ?
C3 C4 C5 C6 2.8(13) . . . . ?
C4 C5 C6 C7 1.9(12) . . . . ?
C4 C5 C6 C8 180.0(7) . . . . ?
C5 C6 C7 O2 173.5(7) . . . . ?
C5 C6 C7 C2 -6.0(10) . . . . ?
C5 C6 C8 N3 -178.0(7) . . . . ?
C7 C2 C3 C4 -1.6(12) . . . . ?
C7 C6 C8 N3 0.0(11) . . . . ?
C8 N3 N4 C9 170.7(6) . . . . ?
C8 C6 C7 O2 -4.4(11) . . . . ?
C8 C6 C7 C2 176.2(7) . . . . ?
C10 N1 N2 Dy1 -33.7(8) . . . . ?
C10 N1 N2 C9 167.4(6) . . . . ?
C10 C11 C12 C13 -173.8(7) . . . . ?
C10 C11 C16 O4 -9.0(12) . . . . ?
C10 C11 C16 C15 173.4(7) . . . . ?
C11 C12 C13 Br2 177.2(6) . . . . ?
C11 C12 C13 C14 0.7(12) . . . . ?
C12 C11 C16 O4 178.7(7) . . . . ?
C12 C11 C16 C15 1.1(11) . . . . ?
C12 C13 C14 C15 -0.9(12) . . . . ?
C13 C14 C15 O5 178.4(7) . . . . ?
C13 C14 C15 C16 1.2(12) . . . . ?
C14 C15 C16 O4 -179.0(7) . . . . ?
C14 C15 C16 C11 -1.3(11) . . . . ?
C16 C11 C12 C13 -0.8(12) . . . . ?
C17 O5 C15 C14 0.7(11) . . . . ?
C17 O5 C15 C16 178.1(7) . . . . ?
C18 O8 C19 C20 -3.6(11) . . . . ?
C18 O8 C19 C24 176.3(7) . . . . ?
C19 C20 C21 Br3 177.5(6) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C19 C24 O7 -177.2(7) . . . . ?
C20 C19 C24 C23 2.3(11) . . . . ?
C20 C21 C22 C23 0.2(12) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C21 C22 C23 C25 179.4(7) . . . . ?
C22 C23 C24 O7 177.1(7) . . . . ?
C22 C23 C24 C19 -2.3(10) . . . . ?
C22 C23 C25 N7 171.5(7) . . . . ?
C24 C19 C20 C21 -1.1(12) . . . . ?
C24 C23 C25 N7 -10.2(11) . . . . ?
C25 N7 N8 C26 159.0(6) . . . . ?
C25 C23 C24 O7 -1.0(11) . . . . ?
C25 C23 C24 C19 179.5(6) . . . . ?
C27 N5 N6 Dy2 -17.2(9) . . . . ?
C27 N5 N6 C26 176.1(6) . . . . ?
C27 C28 C29 C30 -174.7(7) . . . . ?
C27 C28 C33 O9 -9.3(10) . . . . ?
C27 C28 C33 C32 172.5(6) . . . . ?
C28 C29 C30 Br4 178.8(5) . . . . ?
C28 C29 C30 C31 1.1(11) . . . . ?
C29 C28 C33 O9 177.2(6) . . . . ?
C29 C28 C33 C32 -1.0(10) . . . . ?
C29 C30 C31 C32 0.5(11) . . . . ?
C30 C31 C32 O10 176.9(7) . . . . ?
C30 C31 C32 C33 -2.5(11) . . . . ?
C31 C32 C33 O9 -175.5(6) . . . . ?
C31 C32 C33 C28 2.7(10) . . . . ?
C33 C28 C29 C30 -0.9(10) . . . . ?
C34 O10 C32 C31 3.5(10) . . . . ?
C34 O10 C32 C33 -177.1(7) . . . . ?
C35 O13 C36 C37 1.0(11) . . . . ?
C35 O13 C36 C41 -178.3(6) . . . . ?
C36 C37 C38 Br5 -178.6(6) . . . . ?
C36 C37 C38 C39 1.1(13) . . . . ?
C37 C36 C41 O12 -179.7(7) . . . . ?
C37 C36 C41 C40 -2.7(11) . . . . ?
C37 C38 C39 C40 -0.9(14) . . . . ?
C38 C39 C40 C41 -1.1(12) . . . . ?
C38 C39 C40 C42 173.5(8) . . . . ?
C39 C40 C41 O12 179.7(7) . . . . ?
C39 C40 C41 C36 2.9(10) . . . . ?
C39 C40 C42 N9 179.4(7) . . . . ?
C41 C36 C37 C38 0.7(12) . . . . ?
C41 C40 C42 N9 -6.0(11) . . . . ?
C42 N9 N10 C43 170.2(6) . . . . ?
C42 C40 C41 O12 5.2(11) . . . . ?
C42 C40 C41 C36 -171.7(6) . . . . ?
C43 N11 N12 Dy2 -9.1(7) . . . . ?
C43 N11 N12 C44 167.8(6) . . . . ?
C44 C45 C46 C47 -176.8(8) . . . . ?
C44 C45 C50 O14 -7.2(12) . . . . ?
C44 C45 C50 C49 174.8(7) . . . . ?
C45 C46 C47 Br6 -179.2(6) . . . . ?
C45 C46 C47 C48 2.0(13) . . . . ?
C46 C45 C50 O14 176.4(7) . . . . ?
C46 C45 C50 C49 -1.6(11) . . . . ?
C46 C47 C48 C49 -2.3(13) . . . . ?
C47 C48 C49 O15 -179.7(7) . . . . ?
C47 C48 C49 C50 0.6(12) . . . . ?
C48 C49 C50 O14 -176.7(7) . . . . ?
C48 C49 C50 C45 1.3(11) . . . . ?
C50 C45 C46 C47 -0.1(12) . . . . ?
C51 O15 C49 C48 2.6(11) . . . . ?
C51 O15 C49 C50 -177.7(7) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ccw_d1_1_1_5_sq
_database_code_depnum_ccdc_archive 'CCDC 2412859'
loop_
_audit_author_name
_audit_author_address
'Po-Heng Lin'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2024-12-25 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C57 H62 Dy3 I6.019 N12 O21, 2(C2 H3 N), 3(C H4 O), 2(O), 0.5[], 0.5[]'
_chemical_formula_sum            'C64 H81 Dy3 I6.02 N14 O26'
_chemical_formula_weight         2713.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7191(19)
_cell_length_b                   17.8767(18)
_cell_length_c                   19.0135(18)
_cell_angle_alpha                96.624(4)
_cell_angle_beta                 109.162(3)
_cell_angle_gamma                116.283(4)
_cell_volume                     4853.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.271
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0776 after correction.
The Ratio of minimum to maximum transmission is 0.7271.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85350
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11319
_reflns_number_total             17007
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.421
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         17007
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+257.3112P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O20-H20
 0.87 with sigma of 0.01
 O17-H17
 0.84 with sigma of 0.001
 H17-O26
 1.9 with sigma of 0.001
 O16-H16
 0.84 with sigma of 0.001
 O24-H24
 0.84 with sigma of 0.001
 H16-O24
 2 with sigma of 0.001
 O25-H25A
 0.84 with sigma of 0.001
 H21-H25A_$1
 2.2 with sigma of 0.001
 H16-H24
 2.2 with sigma of 0.001
 O8-O23
 2.9 with sigma of 0.01
 C56-H20
 1.89371 with sigma of 0.02
 Dy3-H20
 3.020409 with sigma of 0.02
 C52-H16
 1.876593 with sigma of 0.02
 Dy1-H16
 3.028821 with sigma of 0.02
 I5-C38 \\sim I5A-C38
 with sigma of 0.02
 I6A-C47 \\sim I6-C47
 with sigma of 0.02
 I2B-C13 \\sim I2-C13
 with sigma of 0.02
 I4-C30 \\sim I4A-C30
 with sigma of 0.02
 I1-C4 \\sim I1A-C4
 with sigma of 0.02
 I3-C21 \\sim I3A-C21
 with sigma of 0.02
 C13-I2 \\sim C13-I2A
 with sigma of 0.02
3. Rigid bond restraints
 O18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C15, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(I4A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(I2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N6) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
Uanis(I2B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(I2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(I5A)=1-FVAR(1)
 Sof(I5)=FVAR(1)
 Sof(I6)=1-FVAR(2)
 Sof(I6A)=FVAR(2)
 Sof(I4A)=1-FVAR(3)
 Sof(I4)=FVAR(3)
 Sof(I1A)=1-FVAR(4)
 Sof(I1)=FVAR(4)
 Sof(I3A)=1-FVAR(5)
 Sof(I3)=FVAR(5)
 Fixed Sof: I2(0.75) I2A(0.25) I2B(0.01875)
6.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N8(H8), N10(H10), C3(H3), C5(H5), C8(H8A), C10(H10A), C12(H12),
 C14(H14), C20(H20A), C22(H22), C25(H25), C27(H27), C29(H29), C31(H31),
 C37(H37), C39(H39), C42(H42), C44(H44), C46(H46), C48(H48)
6.b Tetrahedral OH refined with riding coordinates:
 O18(H18)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C58(H58A,H58B,
 H58C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C)
6.d Idealised tetrahedral OH refined as rotating group:
 O17(H17), O19(H19), O21(H21), O24(H24), O25(H25A), O26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.52727(7) 0.24774(6) 0.42604(5) 0.0244(2) Uani 1 1 d D . . . .
Dy2 Dy 0.29652(7) 0.36578(6) 0.23021(5) 0.0250(2) Uani 1 1 d . . . . .
Dy3 Dy 0.69766(7) 0.57840(6) 0.36657(5) 0.0259(2) Uani 1 1 d D . . . .
I1 I 0.6795(3) 0.2362(2) 0.87598(9) 0.0453(10) Uani 0.943(12) 1 d D U P A 1
I1A I 0.723(4) 0.272(4) 0.8796(13) 0.058(8) Uani 0.057(12) 1 d D U P A 2
I2 I 0.6805(3) 0.1958(3) 0.0774(3) 0.0292(9) Uani 0.75 1 d D U P B 2
I2A I 0.6539(11) 0.1870(10) 0.0666(9) 0.048(3) Uani 0.25 1 d D U P B 3
I2B I 0.740(6) 0.234(5) 0.096(4) 0.035(8) Uani 0.0188 1 d D U P B 1
I3 I -0.1333(6) 0.2887(7) 0.3390(5) 0.0570(18) Uani 0.74(3) 1 d D U P C 1
I3A I -0.1552(15) 0.253(3) 0.3177(16) 0.089(5) Uani 0.26(3) 1 d D U P C 2
I4 I 0.3694(3) 0.0416(2) -0.03461(10) 0.0426(10) Uani 0.880(12) 1 d D U P D 1
I4A I 0.3218(18) 0.0124(14) -0.0408(7) 0.044(4) Uani 0.120(12) 1 d D U P D 2
I5 I 0.95254(17) 1.0508(2) 0.68782(19) 0.0467(12) Uani 0.745(15) 1 d D U P E 1
I5A I 0.9736(15) 1.0850(13) 0.6604(12) 0.120(7) Uani 0.255(15) 1 d D U P E 2
I6 I 0.5000(17) 0.2752(10) -0.0731(11) 0.078(5) Uani 0.50(8) 1 d D U P F 2
I6A I 0.5111(6) 0.2805(5) -0.0666(5) 0.029(3) Uani 0.50(8) 1 d D U P F 1
O6 O 0.4521(9) 0.3208(8) 0.4482(7) 0.025(2) Uani 1 1 d . U . . .
O1 O 0.6676(9) 0.5363(8) 0.4722(7) 0.026(2) Uani 1 1 d . U . . .
O2 O 0.5170(11) 0.1869(9) 0.5218(7) 0.038(3) Uani 1 1 d . U . . .
O3 O 0.4918(11) 0.0479(9) 0.5687(7) 0.039(3) Uani 1 1 d . U . . .
O4 O 0.7190(10) 0.5270(8) 0.2706(7) 0.034(3) Uani 1 1 d . U . . .
O5 O 0.7704(13) 0.5390(10) 0.1549(9) 0.053(4) Uani 1 1 d . U . . .
O7 O 0.1689(10) 0.3731(10) 0.2129(8) 0.042(3) Uani 1 1 d . U . . .
O8 O 0.0095(10) 0.3573(11) 0.1238(10) 0.060(4) Uani 1 1 d D U . . .
O9 O 0.5275(10) 0.1727(9) 0.3270(7) 0.035(3) Uani 1 1 d . U . . .
O10 O 0.5714(10) 0.0684(9) 0.2628(7) 0.033(3) Uani 1 1 d . U . . .
O11 O 0.4048(9) 0.4945(8) 0.3332(7) 0.027(3) Uani 1 1 d . U . . .
O12 O 0.8177(11) 0.7087(10) 0.4406(9) 0.045(3) Uani 1 1 d . U . . .
O13 O 0.9923(11) 0.8217(11) 0.5060(10) 0.054(4) Uani 1 1 d . U . . .
O14 O 0.2867(10) 0.3048(9) 0.1167(8) 0.036(3) Uani 1 1 d . U . . .
O15 O 0.1919(11) 0.2016(12) -0.0272(9) 0.059(4) Uani 1 1 d . U . . .
O16 O 0.3685(9) 0.1217(9) 0.3795(7) 0.038(3) Uani 1 1 d D U . . .
H16 H 0.3406(12) 0.1049(10) 0.4079(9) 0.057 Uiso 1 1 d D U . . .
O17 O 0.6758(9) 0.2509(9) 0.4788(8) 0.037(3) Uani 1 1 d D U . . .
H17 H 0.7120 0.2880 0.5234 0.056 Uiso 1 1 calc DR U . . .
O18 O 0.3025(11) 0.4817(10) 0.1717(9) 0.047(4) Uani 1 1 d . U . . .
H18 H 0.2547 0.4859 0.1577 0.070 Uiso 1 1 calc R U . . .
O19 O 0.1805(11) 0.2100(10) 0.1875(8) 0.044(4) Uani 1 1 d . U . . .
H19 H 0.1489 0.1898 0.1388 0.066 Uiso 1 1 calc R U . . .
O20 O 0.8463(10) 0.5814(10) 0.4430(9) 0.049(4) Uani 1 1 d D U . . .
H20 H 0.889(6) 0.629(6) 0.482(8) 0.073 Uiso 1 1 d D U . . .
O21 O 0.6887(12) 0.6689(10) 0.2810(9) 0.050(4) Uani 1 1 d . U . . .
H21 H 0.6966 0.7186 0.2977 0.075 Uiso 1 1 calc DR U . . .
N1 N 0.6494(12) 0.4211(10) 0.3596(9) 0.031(3) Uani 1 1 d . U . . .
N2 N 0.6333(12) 0.3956(10) 0.4224(9) 0.028(3) Uani 1 1 d . U . . .
N3 N 0.6262(12) 0.3675(10) 0.5560(8) 0.027(3) Uani 1 1 d . U . . .
N4 N 0.6498(11) 0.4490(10) 0.5464(8) 0.027(3) Uani 1 1 d . U . . .
H4 H 0.6643 0.4927 0.5848 0.033 Uiso 1 1 calc R U . . .
N5 N 0.4257(11) 0.2596(9) 0.3050(8) 0.024(3) Uani 1 1 d . U . . .
N6 N 0.3780(10) 0.3021(9) 0.3152(8) 0.0220(16) Uani 1 1 d . U . . .
N7 N 0.2651(11) 0.3468(10) 0.3455(9) 0.027(3) Uani 1 1 d . U . . .
N8 N 0.3410(11) 0.3526(11) 0.4087(9) 0.029(3) Uani 1 1 d . U . . .
H8 H 0.3546 0.3752 0.4579 0.035 Uiso 1 1 calc R U . . .
N9 N 0.6373(11) 0.6669(10) 0.4179(8) 0.025(3) Uani 1 1 d . U . . .
N10 N 0.5428(11) 0.6178(10) 0.3979(8) 0.028(3) Uani 1 1 d . U . . .
H10 H 0.5182 0.6398 0.4210 0.033 Uiso 1 1 calc R U . . .
N11 N 0.5249(12) 0.5120(10) 0.3014(8) 0.028(3) Uani 1 1 d . U . . .
N12 N 0.4575(12) 0.4416(11) 0.2361(8) 0.032(3) Uani 1 1 d . U . . .
C1 C 0.4832(18) -0.0254(13) 0.5958(12) 0.044(5) Uani 1 1 d . U . . .
H1A H 0.4524 -0.0778 0.5509 0.066 Uiso 1 1 calc R U . . .
H1B H 0.4463 -0.0351 0.6261 0.066 Uiso 1 1 calc R U . . .
H1C H 0.5452 -0.0137 0.6291 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5430(16) 0.1283(13) 0.6245(11) 0.034(3) Uani 1 1 d . U . . .
C3 C 0.5826(16) 0.1401(14) 0.7042(11) 0.037(3) Uani 1 1 d . U . . .
H3 H 0.5733 0.0913 0.7232 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6361(17) 0.2248(15) 0.7556(12) 0.042(4) Uani 1 1 d D U . . .
C5 C 0.6552(16) 0.2961(14) 0.7293(12) 0.039(4) Uani 1 1 d . U . . .
H5 H 0.6940 0.3534 0.7658 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6195(15) 0.2860(12) 0.6521(11) 0.030(3) Uani 1 1 d . U . . .
C7 C 0.5590(16) 0.1996(14) 0.5945(11) 0.035(3) Uani 1 1 d . U . . .
C8 C 0.6447(14) 0.3656(12) 0.6269(10) 0.027(3) Uani 1 1 d . U . . .
H8A H 0.6775 0.4203 0.6667 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6505(15) 0.4619(13) 0.4756(10) 0.031(3) Uani 1 1 d . U . . .
C10 C 0.6496(14) 0.3664(13) 0.3116(10) 0.028(3) Uani 1 1 d . U . . .
H10A H 0.6327 0.3111 0.3203 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6724(15) 0.3755(13) 0.2427(11) 0.030(3) Uani 1 1 d . U . . .
C12 C 0.6644(15) 0.3018(13) 0.1998(11) 0.036(4) Uani 1 1 d . U . . .
H12 H 0.6407 0.2484 0.2121 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6907(15) 0.3067(13) 0.1406(11) 0.035(3) Uani 1 1 d D U . . .
C14 C 0.7258(15) 0.3824(13) 0.1222(11) 0.037(3) Uani 1 1 d . U . . .
H14 H 0.7411 0.3837 0.0787 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7397(17) 0.4599(14) 0.1687(12) 0.039(3) Uani 1 1 d . U . . .
C16 C 0.7108(15) 0.4573(13) 0.2312(11) 0.031(3) Uani 1 1 d . U . . .
C17 C 0.770(3) 0.5418(19) 0.0792(16) 0.087(9) Uani 1 1 d . U . . .
H17A H 0.7070 0.5005 0.0383 0.131 Uiso 1 1 calc R U . . .
H17B H 0.8134 0.5254 0.0721 0.131 Uiso 1 1 calc R U . . .
H17C H 0.7886 0.6012 0.0759 0.131 Uiso 1 1 calc R U . . .
C18 C -0.0740(19) 0.348(2) 0.0761(16) 0.072(7) Uani 1 1 d . U . . .
H18A H -0.0761 0.3494 0.0241 0.108 Uiso 1 1 calc R U . . .
H18B H -0.0795 0.3966 0.0989 0.108 Uiso 1 1 calc R U . . .
H18C H -0.1256 0.2924 0.0715 0.108 Uiso 1 1 calc R U . . .
C19 C 0.0178(16) 0.3451(17) 0.1936(14) 0.047(4) Uani 1 1 d . U . . .
C20 C -0.0497(17) 0.3287(17) 0.2219(14) 0.049(4) Uani 1 1 d . U . . .
H20A H -0.1038 0.3306 0.1938 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0356(16) 0.3097(16) 0.2919(13) 0.042(4) Uani 1 1 d D U . . .
C22 C 0.0472(14) 0.3199(14) 0.3417(12) 0.033(3) Uani 1 1 d . U . . .
H22 H 0.0576 0.3158 0.3930 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1182(14) 0.3371(14) 0.3133(12) 0.034(3) Uani 1 1 d . U . . .
C24 C 0.1064(15) 0.3514(15) 0.2407(12) 0.037(3) Uani 1 1 d . U . . .
C25 C 0.1979(14) 0.3370(14) 0.3632(11) 0.033(3) Uani 1 1 d . U . . .
H25 H 0.2018 0.3293 0.4126 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3906(13) 0.3217(12) 0.3891(10) 0.025(3) Uani 1 1 d . U . . .
C27 C 0.4045(14) 0.2266(12) 0.2322(10) 0.028(3) Uani 1 1 d . U . . .
H27 H 0.3642 0.2385 0.1944 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4364(15) 0.1737(13) 0.2034(11) 0.031(3) Uani 1 1 d . U . . .
C29 C 0.3994(15) 0.1423(13) 0.1203(10) 0.032(3) Uani 1 1 d . U . . .
H29 H 0.3631 0.1621 0.0885 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4171(15) 0.0821(13) 0.0861(10) 0.035(4) Uani 1 1 d D U . . .
C31 C 0.4789(16) 0.0598(13) 0.1335(11) 0.037(4) Uani 1 1 d . U . . .
H31 H 0.4980 0.0259 0.1099 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5114(16) 0.0865(14) 0.2125(12) 0.039(4) Uani 1 1 d . U . . .
C33 C 0.4930(15) 0.1448(13) 0.2501(10) 0.030(3) Uani 1 1 d . U . . .
C34 C 0.6039(19) 0.0193(17) 0.2269(13) 0.052(5) Uani 1 1 d . U . . .
H34A H 0.5507 -0.0378 0.1911 0.078 Uiso 1 1 calc R U . . .
H34B H 0.6472 0.0105 0.2678 0.078 Uiso 1 1 calc R U . . .
H34C H 0.6358 0.0522 0.1977 0.078 Uiso 1 1 calc R U . . .
C35 C 1.089(2) 0.882(2) 0.5404(19) 0.075(7) Uani 1 1 d . U . . .
H35A H 1.1210 0.8548 0.5254 0.113 Uiso 1 1 calc R U . . .
H35B H 1.1123 0.9006 0.5975 0.113 Uiso 1 1 calc R U . . .
H35C H 1.1014 0.9338 0.5221 0.113 Uiso 1 1 calc R U . . .
C36 C 0.9408(17) 0.8496(16) 0.5289(14) 0.047(4) Uani 1 1 d . U . . .
C37 C 0.9699(18) 0.9267(16) 0.5800(14) 0.050(4) Uani 1 1 d . U . . .
H37 H 1.0345 0.9687 0.6072 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9106(17) 0.9432(15) 0.5917(14) 0.051(5) Uani 1 1 d D U . . .
C39 C 0.8158(15) 0.8838(13) 0.5592(13) 0.039(4) Uani 1 1 d . U . . .
H39 H 0.7756 0.8962 0.5746 0.047 Uiso 1 1 calc R U . . .
C40 C 0.7800(15) 0.8029(13) 0.5013(12) 0.033(3) Uani 1 1 d . U . . .
C41 C 0.8410(16) 0.7820(14) 0.4881(13) 0.040(4) Uani 1 1 d . U . . .
C42 C 0.6836(14) 0.7453(12) 0.4672(11) 0.029(3) Uani 1 1 d . U . . .
H42 H 0.6481 0.7659 0.4817 0.034 Uiso 1 1 calc R U . . .
C43 C 0.4869(14) 0.5373(12) 0.3439(10) 0.026(3) Uani 1 1 d . U . . .
C44 C 0.4869(15) 0.4215(14) 0.1864(11) 0.033(3) Uani 1 1 d . U . . .
H44 H 0.5521 0.4529 0.2017 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4305(14) 0.3571(13) 0.1116(10) 0.028(3) Uani 1 1 d . U . . .
C46 C 0.4790(16) 0.3492(14) 0.0669(11) 0.033(3) Uani 1 1 d . U . . .
H46 H 0.5448 0.3855 0.0887 0.040 Uiso 1 1 calc R U . . .
C47 C 0.4322(16) 0.2897(14) -0.0076(11) 0.036(4) Uani 1 1 d D U . . .
C48 C 0.3359(15) 0.2394(14) -0.0436(11) 0.036(4) Uani 1 1 d . U . . .
H48 H 0.3037 0.2006 -0.0955 0.043 Uiso 1 1 calc R U . . .
C49 C 0.2872(16) 0.2481(15) 0.0002(12) 0.040(4) Uani 1 1 d . U . . .
C50 C 0.3344(15) 0.3069(13) 0.0786(11) 0.033(3) Uani 1 1 d . U . . .
C51 C 0.141(2) 0.150(3) -0.1088(17) 0.107(11) Uani 1 1 d . U . . .
H51A H 0.1681 0.1850 -0.1397 0.161 Uiso 1 1 calc R U . . .
H51B H 0.0759 0.1330 -0.1268 0.161 Uiso 1 1 calc R U . . .
H51C H 0.1463 0.0974 -0.1154 0.161 Uiso 1 1 calc R U . . .
C52 C 0.302(2) 0.067(2) 0.2997(12) 0.083(9) Uani 1 1 d D U . . .
H52A H 0.3258 0.0913 0.2631 0.125 Uiso 1 1 calc R U . . .
H52B H 0.2426 0.0643 0.2893 0.125 Uiso 1 1 calc R U . . .
H52C H 0.2918 0.0074 0.2930 0.125 Uiso 1 1 calc R U . . .
C53 C 0.7280(17) 0.2418(16) 0.4402(14) 0.047(5) Uani 1 1 d . U . . .
H53A H 0.6883 0.2147 0.3838 0.071 Uiso 1 1 calc R U . . .
H53B H 0.7516 0.2046 0.4600 0.071 Uiso 1 1 calc R U . . .
H53C H 0.7803 0.2996 0.4497 0.071 Uiso 1 1 calc R U . . .
C54 C 0.3621(18) 0.5350(17) 0.1452(16) 0.053(5) Uani 1 1 d . U . . .
H54A H 0.3692 0.4994 0.1075 0.080 Uiso 1 1 calc R U . . .
H54B H 0.4228 0.5751 0.1894 0.080 Uiso 1 1 calc R U . . .
H54C H 0.3374 0.5690 0.1197 0.080 Uiso 1 1 calc R U . . .
C55 C 0.135(2) 0.1531(17) 0.2231(17) 0.073(8) Uani 1 1 d . U . . .
H55A H 0.0945 0.0935 0.1863 0.109 Uiso 1 1 calc R U . . .
H55B H 0.0966 0.1719 0.2385 0.109 Uiso 1 1 calc R U . . .
H55C H 0.1805 0.1537 0.2696 0.109 Uiso 1 1 calc R U . . .
C56 C 0.884(2) 0.530(2) 0.4311(19) 0.082(8) Uani 1 1 d D U . . .
H56A H 0.8792 0.5195 0.3775 0.124 Uiso 1 1 calc R U . . .
H56B H 0.8506 0.4734 0.4393 0.124 Uiso 1 1 calc R U . . .
H56C H 0.9501 0.5601 0.4682 0.124 Uiso 1 1 calc R U . . .
C57 C 0.658(2) 0.646(2) 0.1982(16) 0.074(7) Uani 1 1 d . U . . .
H57A H 0.5922 0.6271 0.1727 0.112 Uiso 1 1 calc R U . . .
H57B H 0.6670 0.5976 0.1807 0.112 Uiso 1 1 calc R U . . .
H57C H 0.6945 0.6966 0.1843 0.112 Uiso 1 1 calc R U . . .
O22 O 0.160(3) 0.071(3) 0.081(3) 0.212(18) Uani 1 1 d . U . . .
O23 O 0.1630(11) 0.5102(12) 0.1228(13) 0.078(6) Uani 1 1 d D . . . .
O24 O 0.3249(14) 0.0103(10) 0.4586(10) 0.075(6) Uani 1 1 d D U . . .
H24 H 0.3818 0.0271 0.4761 0.112 Uiso 1 1 calc DR U . . .
C60 C 0.271(3) -0.084(3) 0.426(2) 0.115(11) Uani 1 1 d . U . . .
H60A H 0.2301 -0.1002 0.3702 0.173 Uiso 1 1 calc R U . . .
H60B H 0.2328 -0.1089 0.4537 0.173 Uiso 1 1 calc R U . . .
H60C H 0.3126 -0.1070 0.4306 0.173 Uiso 1 1 calc R U . . .
O25 O 0.3141(16) 0.1809(13) 0.6866(12) 0.092(7) Uani 1 1 d D U . . .
H25A H 0.2692 0.1501 0.6426 0.138 Uiso 1 1 calc DR U . . .
C59 C 0.392(3) 0.182(3) 0.6865(19) 0.090(8) Uani 1 1 d . U . . .
H59A H 0.4188 0.2236 0.6597 0.134 Uiso 1 1 calc R U . . .
H59B H 0.3754 0.1235 0.6591 0.134 Uiso 1 1 calc R U . . .
H59C H 0.4381 0.2010 0.7405 0.134 Uiso 1 1 calc R U . . .
O26 O 0.8245(15) 0.3600(14) 0.6154(11) 0.093(7) Uani 1 1 d D U . . .
H26 H 0.8168 0.3462 0.6543 0.139 Uiso 1 1 calc R U . . .
C58 C 0.873(3) 0.447(3) 0.634(3) 0.139(14) Uani 1 1 d . U . . .
H58A H 0.8431 0.4653 0.5911 0.208 Uiso 1 1 calc R U . . .
H58B H 0.9365 0.4667 0.6406 0.208 Uiso 1 1 calc R U . . .
H58C H 0.8736 0.4739 0.6821 0.208 Uiso 1 1 calc R U . . .
N02Q N 0.228(2) 0.0490(18) -0.2486(16) 0.084(7) Uani 1 1 d . U . . .
C61 C 0.113(3) -0.087(2) -0.2167(19) 0.098(10) Uani 1 1 d . U . . .
H61A H 0.0495 -0.1135 -0.2569 0.147 Uiso 1 1 calc R U . . .
H61B H 0.1152 -0.0698 -0.1650 0.147 Uiso 1 1 calc R U . . .
H61C H 0.1337 -0.1297 -0.2183 0.147 Uiso 1 1 calc R U . . .
C62 C 0.177(3) -0.007(2) -0.2318(18) 0.082(8) Uani 1 1 d . U . . .
N02U N 1.054(2) 0.700(2) 0.3681(19) 0.107(9) Uani 1 1 d . U . . .
C63 C 0.9062(19) 0.717(2) 0.3069(17) 0.070(7) Uani 1 1 d . U . . .
H63A H 0.8774 0.7164 0.3430 0.105 Uiso 1 1 calc R U . . .
H63B H 0.8609 0.6677 0.2586 0.105 Uiso 1 1 calc R U . . .
H63C H 0.9264 0.7720 0.2946 0.105 Uiso 1 1 calc R U . . .
C64 C 0.986(2) 0.707(2) 0.3432(19) 0.080(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.333(11) . ?
Dy1 O2 2.243(12) . ?
Dy1 O9 2.184(12) . ?
Dy1 O16 2.464(13) . ?
Dy1 O17 2.461(12) . ?
Dy1 N2 2.500(16) . ?
Dy1 N3 2.525(15) . ?
Dy1 N5 2.512(14) . ?
Dy2 O7 2.240(14) . ?
Dy2 O11 2.323(13) . ?
Dy2 O14 2.218(12) . ?
Dy2 O18 2.441(13) . ?
Dy2 O19 2.440(15) . ?
Dy2 N6 2.518(14) . ?
Dy2 N7 2.457(14) . ?
Dy2 N12 2.514(17) . ?
Dy3 O1 2.361(11) . ?
Dy3 O4 2.166(12) . ?
Dy3 O12 2.196(15) . ?
Dy3 O20 2.529(15) . ?
Dy3 O21 2.440(12) . ?
Dy3 N1 2.524(15) . ?
Dy3 N9 2.535(14) . ?
Dy3 N11 2.504(17) . ?
I1 C4 2.11(2) . ?
I1A C4 2.16(3) . ?
I2 C13 2.098(18) . ?
I2A C13 2.11(2) . ?
I2B C13 2.10(3) . ?
I3 C21 2.111(19) . ?
I3A C21 2.16(2) . ?
I4 C30 2.075(17) . ?
I4A C30 2.23(2) . ?
I5 C38 2.15(2) . ?
I5A C38 2.27(3) . ?
I6 C47 2.06(2) . ?
I6A C47 2.106(19) . ?
O6 C26 1.29(2) . ?
O1 C9 1.24(2) . ?
O2 C7 1.27(2) . ?
O3 C1 1.43(2) . ?
O3 C2 1.37(2) . ?
O4 C16 1.30(2) . ?
O5 C15 1.36(2) . ?
O5 C17 1.44(3) . ?
O7 C24 1.31(2) . ?
O8 C18 1.38(3) . ?
O8 C19 1.34(3) . ?
O9 C33 1.32(2) . ?
O10 C32 1.36(2) . ?
O10 C34 1.46(2) . ?
O11 C43 1.24(2) . ?
O12 C41 1.31(2) . ?
O13 C35 1.42(3) . ?
O13 C36 1.37(3) . ?
O14 C50 1.27(2) . ?
O15 C49 1.38(3) . ?
O15 C51 1.44(3) . ?
O16 H16 0.8400(10) . ?
O16 C52 1.45(2) . ?
O17 H17 0.8400 . ?
O17 C53 1.41(2) . ?
O18 H18 0.8400 . ?
O18 C54 1.36(3) . ?
O19 H19 0.8400 . ?
O19 C55 1.39(3) . ?
O20 H20 0.874(10) . ?
O20 C56 1.40(3) . ?
O21 H21 0.8400 . ?
O21 C57 1.43(3) . ?
N1 N2 1.40(2) . ?
N1 C10 1.26(2) . ?
N2 C9 1.31(2) . ?
N3 N4 1.38(2) . ?
N3 C8 1.29(2) . ?
N4 H4 0.8800 . ?
N4 C9 1.39(2) . ?
N5 N6 1.40(2) . ?
N5 C27 1.30(2) . ?
N6 C26 1.33(2) . ?
N7 N8 1.43(2) . ?
N7 C25 1.29(2) . ?
N8 H8 0.8800 . ?
N8 C26 1.35(2) . ?
N9 N10 1.39(2) . ?
N9 C42 1.30(2) . ?
N10 H10 0.8800 . ?
N10 C43 1.36(2) . ?
N11 N12 1.37(2) . ?
N11 C43 1.36(2) . ?
N12 C44 1.30(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.39(3) . ?
C2 C7 1.41(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 C5 1.37(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.35(3) . ?
C6 C7 1.45(3) . ?
C6 C8 1.48(2) . ?
C8 H8A 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.50(2) . ?
C11 C12 1.39(3) . ?
C11 C16 1.39(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.35(3) . ?
C13 C14 1.36(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.43(3) . ?
C15 C16 1.44(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.40(3) . ?
C19 C24 1.48(3) . ?
C20 H20A 0.9500 . ?
C20 C21 1.38(3) . ?
C21 C22 1.38(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.45(3) . ?
C23 C24 1.40(3) . ?
C23 C25 1.42(3) . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.44(2) . ?
C28 C29 1.42(2) . ?
C28 C33 1.43(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 C31 1.41(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 C33 1.41(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.36(3) . ?
C36 C41 1.48(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.29(3) . ?
C38 C39 1.39(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.44(3) . ?
C40 C41 1.37(3) . ?
C40 C42 1.40(3) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.42(3) . ?
C45 C46 1.43(2) . ?
C45 C50 1.38(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(3) . ?
C47 C48 1.39(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.42(3) . ?
C49 C50 1.44(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O24 H24 0.8400 . ?
O24 C60 1.44(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O25 H25A 0.8400 . ?
O25 C59 1.37(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O26 H26 0.8400 . ?
O26 C58 1.34(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N02Q C62 1.18(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.51(5) . ?
N02U C64 1.21(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.45(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Dy1 O16 80.2(5) . . ?
O6 Dy1 O17 142.9(4) . . ?
O6 Dy1 N2 80.3(5) . . ?
O6 Dy1 N3 69.0(5) . . ?
O6 Dy1 N5 65.3(4) . . ?
O2 Dy1 O6 93.8(4) . . ?
O2 Dy1 O16 70.9(5) . . ?
O2 Dy1 O17 77.9(5) . . ?
O2 Dy1 N2 134.3(5) . . ?
O2 Dy1 N3 71.2(5) . . ?
O2 Dy1 N5 140.3(5) . . ?
O9 Dy1 O6 138.6(5) . . ?
O9 Dy1 O2 116.0(5) . . ?
O9 Dy1 O16 83.1(5) . . ?
O9 Dy1 O17 74.9(5) . . ?
O9 Dy1 N2 96.0(5) . . ?
O9 Dy1 N3 145.6(5) . . ?
O9 Dy1 N5 73.6(5) . . ?
O16 Dy1 N2 149.0(5) . . ?
O16 Dy1 N3 128.5(4) . . ?
O16 Dy1 N5 72.5(5) . . ?
O17 Dy1 O16 128.4(5) . . ?
O17 Dy1 N2 80.3(5) . . ?
O17 Dy1 N3 74.1(5) . . ?
O17 Dy1 N5 139.0(5) . . ?
N2 Dy1 N3 64.4(5) . . ?
N2 Dy1 N5 77.6(5) . . ?
N5 Dy1 N3 124.1(5) . . ?
O7 Dy2 O11 98.5(5) . . ?
O7 Dy2 O18 71.4(5) . . ?
O7 Dy2 O19 79.8(6) . . ?
O7 Dy2 N6 133.4(5) . . ?
O7 Dy2 N7 71.9(5) . . ?
O7 Dy2 N12 146.2(5) . . ?
O11 Dy2 O18 75.9(5) . . ?
O11 Dy2 O19 148.0(4) . . ?
O11 Dy2 N6 83.2(4) . . ?
O11 Dy2 N7 71.9(5) . . ?
O11 Dy2 N12 64.5(4) . . ?
O14 Dy2 O7 110.6(5) . . ?
O14 Dy2 O11 135.5(5) . . ?
O14 Dy2 O18 82.3(5) . . ?
O14 Dy2 O19 72.4(5) . . ?
O14 Dy2 N6 98.8(5) . . ?
O14 Dy2 N7 148.3(5) . . ?
O14 Dy2 N12 72.8(5) . . ?
O18 Dy2 N6 150.3(5) . . ?
O18 Dy2 N7 125.9(5) . . ?
O18 Dy2 N12 76.0(5) . . ?
O19 Dy2 O18 131.6(5) . . ?
O19 Dy2 N6 75.7(5) . . ?
O19 Dy2 N7 77.3(5) . . ?
O19 Dy2 N12 130.5(5) . . ?
N7 Dy2 N6 64.4(4) . . ?
N7 Dy2 N12 123.5(5) . . ?
N12 Dy2 N6 76.1(5) . . ?
O1 Dy3 O20 80.4(5) . . ?
O1 Dy3 O21 145.8(4) . . ?
O1 Dy3 N1 64.8(4) . . ?
O1 Dy3 N9 71.0(4) . . ?
O1 Dy3 N11 83.2(5) . . ?
O4 Dy3 O1 137.6(4) . . ?
O4 Dy3 O12 110.8(5) . . ?
O4 Dy3 O20 80.3(5) . . ?
O4 Dy3 O21 75.0(5) . . ?
O4 Dy3 N1 73.8(5) . . ?
O4 Dy3 N9 148.1(5) . . ?
O4 Dy3 N11 99.7(5) . . ?
O12 Dy3 O1 94.1(5) . . ?
O12 Dy3 O20 64.7(5) . . ?
O12 Dy3 O21 77.5(6) . . ?
O12 Dy3 N1 136.9(6) . . ?
O12 Dy3 N9 72.3(5) . . ?
O12 Dy3 N11 135.8(5) . . ?
O20 Dy3 N9 125.7(5) . . ?
O21 Dy3 O20 122.9(6) . . ?
O21 Dy3 N1 140.5(5) . . ?
O21 Dy3 N9 74.9(4) . . ?
O21 Dy3 N11 80.6(5) . . ?
N1 Dy3 O20 74.6(5) . . ?
N1 Dy3 N9 126.8(5) . . ?
N11 Dy3 O20 154.9(5) . . ?
N11 Dy3 N1 81.3(5) . . ?
N11 Dy3 N9 65.1(5) . . ?
C26 O6 Dy1 119.2(10) . . ?
C9 O1 Dy3 118.6(11) . . ?
C7 O2 Dy1 142.9(14) . . ?
C2 O3 C1 116.6(15) . . ?
C16 O4 Dy3 143.8(12) . . ?
C15 O5 C17 118.2(18) . . ?
C24 O7 Dy2 138.9(12) . . ?
C19 O8 C18 116.6(19) . . ?
C33 O9 Dy1 144.6(12) . . ?
C32 O10 C34 115.8(15) . . ?
C43 O11 Dy2 122.2(11) . . ?
C41 O12 Dy3 142.2(14) . . ?
C36 O13 C35 115(2) . . ?
C50 O14 Dy2 143.2(14) . . ?
C49 O15 C51 115.3(19) . . ?
Dy1 O16 H16 125.0(16) . . ?
C52 O16 Dy1 128.7(12) . . ?
C52 O16 H16 106.1(19) . . ?
Dy1 O17 H17 111.6 . . ?
C53 O17 Dy1 129.6(13) . . ?
C53 O17 H17 109.5 . . ?
Dy2 O18 H18 116.3 . . ?
C54 O18 Dy2 133.3(12) . . ?
C54 O18 H18 109.5 . . ?
Dy2 O19 H19 112.5 . . ?
C55 O19 Dy2 134.6(14) . . ?
C55 O19 H19 109.5 . . ?
Dy3 O20 H20 115(2) . . ?
C56 O20 Dy3 134.6(15) . . ?
C56 O20 H20 109(3) . . ?
Dy3 O21 H21 121.1 . . ?
C57 O21 Dy3 128.8(15) . . ?
C57 O21 H21 109.5 . . ?
N2 N1 Dy3 115.9(11) . . ?
C10 N1 Dy3 127.5(13) . . ?
C10 N1 N2 115.9(15) . . ?
N1 N2 Dy1 129.5(12) . . ?
C9 N2 Dy1 114.8(12) . . ?
C9 N2 N1 111.1(15) . . ?
N4 N3 Dy1 111.4(10) . . ?
C8 N3 Dy1 132.2(13) . . ?
C8 N3 N4 115.2(15) . . ?
N3 N4 H4 120.2 . . ?
N3 N4 C9 119.6(14) . . ?
C9 N4 H4 120.2 . . ?
N6 N5 Dy1 116.8(10) . . ?
C27 N5 Dy1 129.7(12) . . ?
C27 N5 N6 113.2(14) . . ?
N5 N6 Dy2 133.7(10) . . ?
C26 N6 Dy2 115.1(11) . . ?
C26 N6 N5 110.5(14) . . ?
N8 N7 Dy2 112.6(10) . . ?
C25 N7 Dy2 134.5(13) . . ?
C25 N7 N8 112.8(15) . . ?
N7 N8 H8 121.7 . . ?
C26 N8 N7 116.6(14) . . ?
C26 N8 H8 121.7 . . ?
N10 N9 Dy3 112.8(10) . . ?
C42 N9 Dy3 129.1(13) . . ?
C42 N9 N10 117.3(15) . . ?
N9 N10 H10 118.9 . . ?
C43 N10 N9 122.2(14) . . ?
C43 N10 H10 118.9 . . ?
N12 N11 Dy3 131.3(11) . . ?
C43 N11 Dy3 116.0(12) . . ?
C43 N11 N12 111.4(16) . . ?
N11 N12 Dy2 116.2(10) . . ?
C44 N12 Dy2 128.7(14) . . ?
C44 N12 N11 115.0(17) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 123.3(17) . . ?
O3 C2 C7 114.5(16) . . ?
C3 C2 C7 122.0(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(19) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 I1 116.0(15) . . ?
C3 C4 I1A 130(2) . . ?
C5 C4 I1 122.3(16) . . ?
C5 C4 I1A 107(2) . . ?
C5 C4 C3 121.5(19) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 121(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 121.4(17) . . ?
C5 C6 C8 118.3(18) . . ?
C7 C6 C8 120.3(16) . . ?
O2 C7 C2 120.7(19) . . ?
O2 C7 C6 123.4(17) . . ?
C2 C7 C6 115.7(16) . . ?
N3 C8 C6 125.9(17) . . ?
N3 C8 H8A 117.0 . . ?
C6 C8 H8A 117.0 . . ?
O1 C9 N2 128.9(16) . . ?
O1 C9 N4 113.9(16) . . ?
N2 C9 N4 117.2(16) . . ?
N1 C10 H10A 115.2 . . ?
N1 C10 C11 129.7(17) . . ?
C11 C10 H10A 115.2 . . ?
C12 C11 C10 115.8(17) . . ?
C12 C11 C16 123.8(17) . . ?
C16 C11 C10 119.8(16) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(19) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 I2 119.2(15) . . ?
C12 C13 I2A 116.4(16) . . ?
C12 C13 I2B 128(3) . . ?
C12 C13 C14 121.7(17) . . ?
C14 C13 I2 119.1(13) . . ?
C14 C13 I2A 121.1(14) . . ?
C14 C13 I2B 105(3) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(17) . . ?
C15 C14 H14 120.2 . . ?
O5 C15 C14 125.6(17) . . ?
O5 C15 C16 113.4(16) . . ?
C14 C15 C16 120.6(18) . . ?
O4 C16 C11 124.9(16) . . ?
O4 C16 C15 120.4(17) . . ?
C11 C16 C15 114.7(16) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 C20 124(2) . . ?
O8 C19 C24 114.4(18) . . ?
C20 C19 C24 121(2) . . ?
C19 C20 H20A 120.9 . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20A 120.9 . . ?
C20 C21 I3 119.7(16) . . ?
C20 C21 I3A 116.3(17) . . ?
C22 C21 I3 115.5(14) . . ?
C22 C21 I3A 119.9(16) . . ?
C22 C21 C20 123.7(19) . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C23 118.0(17) . . ?
C23 C22 H22 121.0 . . ?
C24 C23 C22 121.0(18) . . ?
C24 C23 C25 123.3(17) . . ?
C25 C23 C22 115.8(17) . . ?
O7 C24 C19 117.8(17) . . ?
O7 C24 C23 125.1(18) . . ?
C23 C24 C19 117.1(18) . . ?
N7 C25 C23 123.9(17) . . ?
N7 C25 H25 118.0 . . ?
C23 C25 H25 118.0 . . ?
O6 C26 N6 126.6(16) . . ?
O6 C26 N8 113.7(15) . . ?
N6 C26 N8 119.5(16) . . ?
N5 C27 H27 117.1 . . ?
N5 C27 C28 125.9(17) . . ?
C28 C27 H27 117.1 . . ?
C29 C28 C27 114.8(17) . . ?
C29 C28 C33 119.2(16) . . ?
C33 C28 C27 125.7(16) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(18) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 I4 119.4(14) . . ?
C29 C30 I4A 113.5(15) . . ?
C29 C30 C31 120.0(17) . . ?
C31 C30 I4 119.9(13) . . ?
C31 C30 I4A 125.6(14) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(18) . . ?
C32 C31 H31 119.7 . . ?
O10 C32 C33 113.7(17) . . ?
C31 C32 O10 124.7(18) . . ?
C31 C32 C33 121.2(19) . . ?
O9 C33 C28 120.2(15) . . ?
O9 C33 C32 120.8(17) . . ?
C32 C33 C28 119.0(16) . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
O13 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C36 C41 110.2(19) . . ?
C37 C36 O13 129(2) . . ?
C37 C36 C41 121(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 I5 121.8(19) . . ?
C37 C38 I5A 113.5(19) . . ?
C37 C38 C39 124(2) . . ?
C39 C38 I5 112.1(17) . . ?
C39 C38 I5A 122.2(17) . . ?
C38 C39 H39 121.0 . . ?
C38 C39 C40 118(2) . . ?
C40 C39 H39 121.0 . . ?
C41 C40 C39 119(2) . . ?
C41 C40 C42 123.4(19) . . ?
C42 C40 C39 116.9(18) . . ?
O12 C41 C36 117.7(19) . . ?
O12 C41 C40 125(2) . . ?
C40 C41 C36 117.0(19) . . ?
N9 C42 C40 127.2(17) . . ?
N9 C42 H42 116.4 . . ?
C40 C42 H42 116.4 . . ?
O11 C43 N10 118.7(16) . . ?
O11 C43 N11 124.6(17) . . ?
N10 C43 N11 116.5(18) . . ?
N12 C44 H44 116.9 . . ?
N12 C44 C45 126(2) . . ?
C45 C44 H44 116.9 . . ?
C44 C45 C46 115.5(19) . . ?
C50 C45 C44 125.1(16) . . ?
C50 C45 C46 119.2(17) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121(2) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 I6 122.6(18) . . ?
C46 C47 I6A 118.3(16) . . ?
C46 C47 C48 121.2(17) . . ?
C48 C47 I6 116.1(15) . . ?
C48 C47 I6A 120.5(13) . . ?
C47 C48 H48 121.3 . . ?
C47 C48 C49 117.4(18) . . ?
C49 C48 H48 121.3 . . ?
O15 C49 C48 124.0(19) . . ?
O15 C49 C50 113.7(18) . . ?
C48 C49 C50 122(2) . . ?
O14 C50 C45 122.9(17) . . ?
O14 C50 C49 118(2) . . ?
C45 C50 C49 118.3(17) . . ?
O15 C51 H51A 109.5 . . ?
O15 C51 H51B 109.5 . . ?
O15 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O16 C52 H52A 109.5 . . ?
O16 C52 H52B 109.5 . . ?
O16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O17 C53 H53A 109.5 . . ?
O17 C53 H53B 109.5 . . ?
O17 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O18 C54 H54A 109.5 . . ?
O18 C54 H54B 109.5 . . ?
O18 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O19 C55 H55A 109.5 . . ?
O19 C55 H55B 109.5 . . ?
O19 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O20 C56 H56A 109.5 . . ?
O20 C56 H56B 109.5 . . ?
O20 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O21 C57 H57A 109.5 . . ?
O21 C57 H57B 109.5 . . ?
O21 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 O24 H24 109.5 . . ?
O24 C60 H60A 109.5 . . ?
O24 C60 H60B 109.5 . . ?
O24 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 O25 H25A 109.5 . . ?
O25 C59 H59A 109.5 . . ?
O25 C59 H59B 109.5 . . ?
O25 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 O26 H26 109.5 . . ?
O26 C58 H58A 109.5 . . ?
O26 C58 H58B 109.5 . . ?
O26 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
N02Q C62 C61 173(3) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
N02U C64 C63 175(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O6 C26 N6 -16(2) . . . . ?
Dy1 O6 C26 N8 169.4(12) . . . . ?
Dy1 O2 C7 C2 -155.6(16) . . . . ?
Dy1 O2 C7 C6 29(3) . . . . ?
Dy1 O9 C33 C28 7(3) . . . . ?
Dy1 O9 C33 C32 -173.5(16) . . . . ?
Dy1 N2 C9 O1 -149.5(18) . . . . ?
Dy1 N2 C9 N4 30(2) . . . . ?
Dy1 N3 N4 C9 -24(2) . . . . ?
Dy1 N3 C8 C6 8(3) . . . . ?
Dy1 N5 N6 Dy2 164.1(8) . . . . ?
Dy1 N5 N6 C26 -5.5(18) . . . . ?
Dy1 N5 C27 C28 0(3) . . . . ?
Dy2 O7 C24 C19 -161.3(17) . . . . ?
Dy2 O7 C24 C23 21(4) . . . . ?
Dy2 O11 C43 N10 170.5(11) . . . . ?
Dy2 O11 C43 N11 -5(2) . . . . ?
Dy2 O14 C50 C45 7(3) . . . . ?
Dy2 O14 C50 C49 -179.2(15) . . . . ?
Dy2 N6 C26 O6 -157.6(15) . . . . ?
Dy2 N6 C26 N8 17(2) . . . . ?
Dy2 N7 N8 C26 -33.9(19) . . . . ?
Dy2 N7 C25 C23 -2(3) . . . . ?
Dy2 N12 C44 C45 8(3) . . . . ?
Dy3 O1 C9 N2 -11(3) . . . . ?
Dy3 O1 C9 N4 169.5(12) . . . . ?
Dy3 O4 C16 C11 4(4) . . . . ?
Dy3 O4 C16 C15 -178.5(16) . . . . ?
Dy3 O12 C41 C36 174.9(16) . . . . ?
Dy3 O12 C41 C40 -8(4) . . . . ?
Dy3 N1 N2 Dy1 151.7(8) . . . . ?
Dy3 N1 N2 C9 -2.4(19) . . . . ?
Dy3 N1 C10 C11 -4(3) . . . . ?
Dy3 N9 N10 C43 -12.5(18) . . . . ?
Dy3 N9 C42 C40 4(3) . . . . ?
Dy3 N11 N12 Dy2 154.5(8) . . . . ?
Dy3 N11 N12 C44 -23(2) . . . . ?
Dy3 N11 C43 O11 -157.1(13) . . . . ?
Dy3 N11 C43 N10 27.5(18) . . . . ?
I1 C4 C5 C6 -174.1(16) . . . . ?
I1A C4 C5 C6 172(2) . . . . ?
I2 C13 C14 C15 -175.2(17) . . . . ?
I2A C13 C14 C15 172.7(18) . . . . ?
I2B C13 C14 C15 -154(3) . . . . ?
I3 C21 C22 C23 -178.2(15) . . . . ?
I3A C21 C22 C23 165(2) . . . . ?
I4 C30 C31 C32 179.4(17) . . . . ?
I4A C30 C31 C32 -159.1(19) . . . . ?
I5 C38 C39 C40 -171.9(15) . . . . ?
I5A C38 C39 C40 164.9(17) . . . . ?
I6 C47 C48 C49 -179.9(16) . . . . ?
I6A C47 C48 C49 179.1(15) . . . . ?
O3 C2 C3 C4 177.7(19) . . . . ?
O3 C2 C7 O2 10(3) . . . . ?
O3 C2 C7 C6 -175.1(17) . . . . ?
O5 C15 C16 O4 -3(3) . . . . ?
O5 C15 C16 C11 175.3(19) . . . . ?
O8 C19 C20 C21 174(2) . . . . ?
O8 C19 C24 O7 4(3) . . . . ?
O8 C19 C24 C23 -178(2) . . . . ?
O10 C32 C33 O9 -4(3) . . . . ?
O10 C32 C33 C28 175.5(18) . . . . ?
O13 C36 C37 C38 177(2) . . . . ?
O13 C36 C41 O12 2(3) . . . . ?
O13 C36 C41 C40 -175.9(19) . . . . ?
O15 C49 C50 O14 6(3) . . . . ?
O15 C49 C50 C45 -179.8(18) . . . . ?
N1 N2 C9 O1 9(3) . . . . ?
N1 N2 C9 N4 -171.4(16) . . . . ?
N1 C10 C11 C12 -179(2) . . . . ?
N1 C10 C11 C16 9(3) . . . . ?
N2 N1 C10 C11 -174.2(19) . . . . ?
N3 N4 C9 O1 176.2(16) . . . . ?
N3 N4 C9 N2 -4(3) . . . . ?
N4 N3 C8 C6 174.6(17) . . . . ?
N5 N6 C26 O6 14(3) . . . . ?
N5 N6 C26 N8 -171.6(16) . . . . ?
N5 C27 C28 C29 177.3(19) . . . . ?
N5 C27 C28 C33 4(3) . . . . ?
N6 N5 C27 C28 -174.8(18) . . . . ?
N7 N8 C26 O6 -173.6(15) . . . . ?
N7 N8 C26 N6 11(3) . . . . ?
N8 N7 C25 C23 174.4(18) . . . . ?
N9 N10 C43 O11 174.6(14) . . . . ?
N9 N10 C43 N11 -10(2) . . . . ?
N10 N9 C42 C40 173.4(17) . . . . ?
N11 N12 C44 C45 -174.0(17) . . . . ?
N12 N11 C43 O11 11(2) . . . . ?
N12 N11 C43 N10 -164.1(14) . . . . ?
N12 C44 C45 C46 178.0(18) . . . . ?
N12 C44 C45 C50 2(3) . . . . ?
C1 O3 C2 C3 -3(3) . . . . ?
C1 O3 C2 C7 172.6(19) . . . . ?
C2 C3 C4 I1 172.5(15) . . . . ?
C2 C3 C4 I1A -171(3) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C2 C7 O2 -175.2(19) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C4 C5 C6 C8 -178.3(19) . . . . ?
C5 C6 C7 O2 173(2) . . . . ?
C5 C6 C7 C2 -2(3) . . . . ?
C5 C6 C8 N3 171(2) . . . . ?
C7 C2 C3 C4 3(3) . . . . ?
C7 C6 C8 N3 -8(3) . . . . ?
C8 N3 N4 C9 167.0(17) . . . . ?
C8 C6 C7 O2 -8(3) . . . . ?
C8 C6 C7 C2 177.0(18) . . . . ?
C10 N1 N2 Dy1 -37(2) . . . . ?
C10 N1 N2 C9 169.0(18) . . . . ?
C10 C11 C12 C13 -174.9(19) . . . . ?
C10 C11 C16 O4 -9(3) . . . . ?
C10 C11 C16 C15 173.1(19) . . . . ?
C11 C12 C13 I2 179.0(16) . . . . ?
C11 C12 C13 I2A -169.4(17) . . . . ?
C11 C12 C13 I2B 152(4) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C12 C11 C16 O4 -180(2) . . . . ?
C12 C11 C16 C15 2(3) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C13 C14 C15 O5 -177(2) . . . . ?
C13 C14 C15 C16 -4(3) . . . . ?
C14 C15 C16 O4 -176(2) . . . . ?
C14 C15 C16 C11 2(3) . . . . ?
C16 C11 C12 C13 -3(3) . . . . ?
C17 O5 C15 C14 15(4) . . . . ?
C17 O5 C15 C16 -158(2) . . . . ?
C18 O8 C19 C20 -3(4) . . . . ?
C18 O8 C19 C24 177(2) . . . . ?
C19 C20 C21 I3 177.9(19) . . . . ?
C19 C20 C21 I3A -165(2) . . . . ?
C19 C20 C21 C22 11(4) . . . . ?
C20 C19 C24 O7 -175(2) . . . . ?
C20 C19 C24 C23 2(4) . . . . ?
C20 C21 C22 C23 -11(3) . . . . ?
C21 C22 C23 C24 6(3) . . . . ?
C21 C22 C23 C25 -173(2) . . . . ?
C22 C23 C24 O7 175(2) . . . . ?
C22 C23 C24 C19 -2(3) . . . . ?
C22 C23 C25 N7 176.4(19) . . . . ?
C24 C19 C20 C21 -6(4) . . . . ?
C24 C23 C25 N7 -3(3) . . . . ?
C25 N7 N8 C26 149.3(18) . . . . ?
C25 C23 C24 O7 -6(4) . . . . ?
C25 C23 C24 C19 177(2) . . . . ?
C27 N5 N6 Dy2 -21(2) . . . . ?
C27 N5 N6 C26 169.8(16) . . . . ?
C27 C28 C29 C30 -172.5(19) . . . . ?
C27 C28 C33 O9 -6(3) . . . . ?
C27 C28 C33 C32 174(2) . . . . ?
C28 C29 C30 I4 -176.6(15) . . . . ?
C28 C29 C30 I4A 163.2(17) . . . . ?
C28 C29 C30 C31 -7(3) . . . . ?
C29 C28 C33 O9 -179.7(19) . . . . ?
C29 C28 C33 C32 1(3) . . . . ?
C29 C30 C31 C32 9(3) . . . . ?
C30 C31 C32 O10 -180(2) . . . . ?
C30 C31 C32 C33 -7(3) . . . . ?
C31 C32 C33 O9 -178(2) . . . . ?
C31 C32 C33 C28 2(3) . . . . ?
C33 C28 C29 C30 2(3) . . . . ?
C34 O10 C32 C31 2(3) . . . . ?
C34 O10 C32 C33 -171.0(19) . . . . ?
C35 O13 C36 C37 0(4) . . . . ?
C35 O13 C36 C41 179(2) . . . . ?
C36 C37 C38 I5 167.2(18) . . . . ?
C36 C37 C38 I5A -169(2) . . . . ?
C36 C37 C38 C39 5(4) . . . . ?
C37 C36 C41 O12 -179(2) . . . . ?
C37 C36 C41 C40 3(3) . . . . ?
C37 C38 C39 C40 -8(4) . . . . ?
C38 C39 C40 C41 9(3) . . . . ?
C38 C39 C40 C42 -177.7(19) . . . . ?
C39 C40 C41 O12 176(2) . . . . ?
C39 C40 C41 C36 -6(3) . . . . ?
C39 C40 C42 N9 -175.2(18) . . . . ?
C41 C36 C37 C38 -2(4) . . . . ?
C41 C40 C42 N9 -2(3) . . . . ?
C42 N9 N10 C43 176.4(15) . . . . ?
C42 C40 C41 O12 3(3) . . . . ?
C42 C40 C41 C36 -179.6(19) . . . . ?
C43 N11 N12 Dy2 -11.7(17) . . . . ?
C43 N11 N12 C44 170.4(16) . . . . ?
C44 C45 C46 C47 -179.1(18) . . . . ?
C44 C45 C50 O14 -10(3) . . . . ?
C44 C45 C50 C49 176.3(19) . . . . ?
C45 C46 C47 I6 -179.0(15) . . . . ?
C45 C46 C47 I6A -177.9(14) . . . . ?
C45 C46 C47 C48 4(3) . . . . ?
C46 C45 C50 O14 174.1(17) . . . . ?
C46 C45 C50 C49 0(3) . . . . ?
C46 C47 C48 C49 -3(3) . . . . ?
C47 C48 C49 O15 -179(2) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C48 C49 C50 O14 -173.3(19) . . . . ?
C48 C49 C50 C45 1(3) . . . . ?
C50 C45 C46 C47 -3(3) . . . . ?
C51 O15 C49 C48 -8(4) . . . . ?
C51 O15 C49 C50 173(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.174 0.000 615.0 132.6 ?
2 0.296 0.962 0.591 10.7 0.0 ?
3 0.500 0.500 1.000 44.9 34.5 ?
4 0.704 0.038 0.409 10.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
